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4-Chloro-3-nitrobenzoic acid is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • 96-99-1 Structure
  • Basic information

    1. Product Name: 4-Chloro-3-nitrobenzoic acid
    2. Synonyms: 4-Chloro-3-nitrobenzoic acid, 99.5%, 99.5%;Chlorine - 4-3 - nitro benzoic acid;4-Nitro-3-chloro benzoic acid;RARECHEM AL BO 0284;LABOTEST-BB LT00013440;BENZOIC ACID, 4-CHLORO-3-NITRO-;CHLORO(4-)-3-NITROBENZOIC ACID;4-CHLORO-3-NITROBENZOIC ACIC
    3. CAS NO:96-99-1
    4. Molecular Formula: C7H4ClNO4
    5. Molecular Weight: 201.56396
    6. EINECS: 202-550-9
    7. Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Benzoic acid;Organic acids;C7;Carbonyl Compounds;Carboxylic Acids;API Intermediate
    8. Mol File: 96-99-1.mol
    9. Article Data: 15
  • Chemical Properties

    1. Melting Point: 180-183 °C(lit.)
    2. Boiling Point: 371.6 °C at 760 mmHg
    3. Flash Point: 178.5 °C
    4. Appearance: Light yellow to cream/Powder
    5. Density: 1.64
    6. Vapor Pressure: 3.53E-06mmHg at 25°C
    7. Refractive Index: 1.6280 (estimate)
    8. Storage Temp.: Store below +30°C.
    9. Solubility: N/A
    10. PKA: 3.35±0.10(Predicted)
    11. Water Solubility: 342.7mg/L(temperature not stated)
    12. BRN: 783626
    13. CAS DataBase Reference: 4-Chloro-3-nitrobenzoic acid(CAS DataBase Reference)
    14. NIST Chemistry Reference: 4-Chloro-3-nitrobenzoic acid(96-99-1)
    15. EPA Substance Registry System: 4-Chloro-3-nitrobenzoic acid(96-99-1)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 36/37/38
    3. Safety Statements: 26-24/25-36
    4. WGK Germany: 2
    5. RTECS: DG5425050
    6. TSCA: Yes
    7. HazardClass: N/A
    8. PackingGroup: N/A
    9. Hazardous Substances Data: 96-99-1(Hazardous Substances Data)

96-99-1 Usage

Chemical Properties

white to light yellow crystal powder

Check Digit Verification of cas no

The CAS Registry Mumber 96-99-1 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 9 and 6 respectively; the second part has 2 digits, 9 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 96-99:
(4*9)+(3*6)+(2*9)+(1*9)=81
81 % 10 = 1
So 96-99-1 is a valid CAS Registry Number.
InChI:InChI=1/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)/p-1

96-99-1 Well-known Company Product Price

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  • Alfa Aesar

  • (A12807)  4-Chloro-3-nitrobenzoic acid, 99%   

  • 96-99-1

  • 100g

  • 234.0CNY

  • Detail
  • Alfa Aesar

  • (A12807)  4-Chloro-3-nitrobenzoic acid, 99%   

  • 96-99-1

  • 500g

  • 918.0CNY

  • Detail
  • Alfa Aesar

  • (A12807)  4-Chloro-3-nitrobenzoic acid, 99%   

  • 96-99-1

  • 1000g

  • 1723.0CNY

  • Detail
  • Alfa Aesar

  • (A12807)  4-Chloro-3-nitrobenzoic acid, 99%   

  • 96-99-1

  • 5000g

  • 7172.0CNY

  • Detail

96-99-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-Chloro-3-nitrobenzoic Acid

1.2 Other means of identification

Product number -
Other names 4-Chloro-3-nitrobenzoic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:96-99-1 SDS

96-99-1Synthetic route

para-chlorobenzoic acid
74-11-3

para-chlorobenzoic acid

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With sulfuric acid; nitric acid In dichloromethane; water97.3%
With sulfuric acid; nitric acid at 30 - 35℃; for 6h;97.56%
With nitric acid for 1h; Heating;85%
4-chloro-3-nitro-benzaldehyde
16588-34-4

4-chloro-3-nitro-benzaldehyde

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With copper(II) oxide; dihydrogen peroxide In acetonitrile at 60℃; for 5h; Green chemistry;82%
With permanganate(VII) ion
4-chloro-3-nitrobenzonitrile
939-80-0

4-chloro-3-nitrobenzonitrile

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With sulfuric acid
With nitric acid
4-n-butanoyl-2-nitrochlorobenzene
66353-38-6

4-n-butanoyl-2-nitrochlorobenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With chromium(III) oxide; sulfuric acid
1-chloro-4-methyl-2-nitro-benzene
89-60-1

1-chloro-4-methyl-2-nitro-benzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

1-chloro-4-(chloromethyl)-2-nitrobenzene
57403-35-7

1-chloro-4-(chloromethyl)-2-nitrobenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With potassium permanganate
4-Chloro-3-nitro-benzoic acid 4-nitro-phenyl ester
193606-98-3

4-Chloro-3-nitro-benzoic acid 4-nitro-phenyl ester

A

p-nitrophenolate
14609-74-6

p-nitrophenolate

B

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With hydroxide In water; dimethyl sulfoxide at 25℃; Rate constant; for determination of Hammett plot;
With sodium hydroxide In water; dimethyl sulfoxide at 25℃; Kinetics;
sulfuric acid
7664-93-9

sulfuric acid

nitric acid
7697-37-2

nitric acid

para-chloroacetophenone
99-91-2

para-chloroacetophenone

A

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

B

1-<4-chloro-3-nitro-phenyl>-ethanone-(1)

1-<4-chloro-3-nitro-phenyl>-ethanone-(1)

Conditions
ConditionsYield
at -12 - -10℃;
1-<4-chloro-3-nitro-phenyl>-ethanone-(1)

1-<4-chloro-3-nitro-phenyl>-ethanone-(1)

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With potassium permanganate; water; magnesium sulfate
sulfuric acid
7664-93-9

sulfuric acid

2-chloro-3-nitro-5-trifluoromethylbenzene
121-17-5

2-chloro-3-nitro-5-trifluoromethylbenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-n-butanoyl-2-nitrochlorobenzene
66353-38-6

4-n-butanoyl-2-nitrochlorobenzene

diluted Cr2O3-H2SO4

diluted Cr2O3-H2SO4

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

1-chloro-4-(2-chloro-propyl)-2-nitro-benzene

1-chloro-4-(2-chloro-propyl)-2-nitro-benzene

KMnO4

KMnO4

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

phosphorus pentachloride
10026-13-8, 874483-75-7

phosphorus pentachloride

3-nitro-4-sulfo-benzoic acid
439693-71-7

3-nitro-4-sulfo-benzoic acid

A

3,4-dichlorbenzoic acid
51-44-5

3,4-dichlorbenzoic acid

B

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
at 180 - 200℃; Kochen des Produktes mit Wasser;
[4-(4-chloro-3-nitro-benzoylamino)-3-nitro-phenyl]-arsonic acid
861789-63-1

[4-(4-chloro-3-nitro-benzoylamino)-3-nitro-phenyl]-arsonic acid

diluted NaOH-solution

diluted NaOH-solution

A

3-nitro-4-hydroxybenzoic acid
616-82-0

3-nitro-4-hydroxybenzoic acid

B

(4-amino-3-nitro-phenyl)-arsonic acid
5440-06-2

(4-amino-3-nitro-phenyl)-arsonic acid

C

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-(4-chloro-3-nitrophenyl)-4-oxobutanoic acid
84314-04-5

4-(4-chloro-3-nitrophenyl)-4-oxobutanoic acid

A

malonic acid
141-82-2

malonic acid

B

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With sodium hydroxide; sodium hydrogencarbonate; sodium carbonate; potassium hexacyanoferrate(III); osmium(VIII) oxide In water at 36.85℃; Activation energy;
2,4-dinitrophenyl 4-chloro-3-nitrobenzoate

2,4-dinitrophenyl 4-chloro-3-nitrobenzoate

A

2,4-dinitrophenolate
20350-26-9

2,4-dinitrophenolate

B

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With hydroxide In water; dimethyl sulfoxide at 25℃; Kinetics; Alkaline hydrolysis;
4-Chloro-3-nitroaniline
635-22-3

4-Chloro-3-nitroaniline

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: durch Austausch von NH2 gegen CN nach Sandmeyer
2: concentrated sulfuric acid
View Scheme
4-n-butanoylchlorobenzene
4981-63-9

4-n-butanoylchlorobenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: HNO3+H2SO4 / <-5
2: Cr2O3-H2SO4
View Scheme
2-Chloronitrobenzene
88-73-3

2-Chloronitrobenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid; hydrogen chloride / 85 °C
2: aqueous KMnO4
View Scheme
Multi-step reaction with 2 steps
1: H2SO4; paraformaldehyde; HCl / 85 °C
2: aqueous KMnO4
View Scheme
chlorobenzene
108-90-7

chlorobenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: aluminium chloride / 40 - 60 °C
2: HNO3+H2SO4 / <-5
3: Cr2O3-H2SO4
View Scheme
4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: nitric acid
2: aqueous nitric acid
View Scheme
para-chlorotoluene
106-43-4

para-chlorotoluene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium dichromate; aqueous sulfuric acid; acetic acid
2: nitric acid
View Scheme
Multi-step reaction with 2 steps
1: nitric acid / 70 °C
2: nitric acid / 50 °C
View Scheme
4-chloro-3-nitrobenzamide
16588-06-0

4-chloro-3-nitrobenzamide

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: phosphorus oxychloride / 170 °C
2: aqueous nitric acid
View Scheme
4-chloro-3-nitro-benzoyl chloride
38818-50-7

4-chloro-3-nitro-benzoyl chloride

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: tetrachloromethane; aqueous ammonia
2: phosphorus oxychloride / 170 °C
3: aqueous nitric acid
View Scheme
Multi-step reaction with 3 steps
1: triethylamine / diethyl ether
2: hydrogenchloride / water; acetonitrile
3: water; dimethyl sulfoxide / 25 °C
View Scheme
concentrated H2 SO4

concentrated H2 SO4

para-chlorobenzoic acid
74-11-3

para-chlorobenzoic acid

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With Concentrated HNO3
C6H3N2O5(1-)*C12H9ClN3O3(1+)

C6H3N2O5(1-)*C12H9ClN3O3(1+)

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With water; dimethyl sulfoxide at 25℃; Kinetics;
2,4-dinitrophenyl 4-chloro-3-nitrobenzoate

2,4-dinitrophenyl 4-chloro-3-nitrobenzoate

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrogenchloride / water; acetonitrile
2: water; dimethyl sulfoxide / 25 °C
View Scheme
4-nitro-phenol
100-02-7

4-nitro-phenol

4-chloro-3-nitro-benzoyl chloride
38818-50-7

4-chloro-3-nitro-benzoyl chloride

A

p-nitrophenolate
14609-74-6

p-nitrophenolate

B

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: triethylamine / diethyl ether
2: sodium hydroxide / dimethyl sulfoxide; water / 25 °C
View Scheme
methylamine
74-89-5

methylamine

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-(methylamino)-3-nitrobenzoic acid
41263-74-5

4-(methylamino)-3-nitrobenzoic acid

Conditions
ConditionsYield
In water at 100℃; for 14h;100%
In water at 80℃; for 5h;100%
Stage #1: methylamine; 4-chloro-3-nitrobenzoate In water for 4h; Reflux;
Stage #2: With sulfuric acid In water at 20℃; pH=2; Product distribution / selectivity;
95.5%
ethanol
64-17-5

ethanol

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

ethyl 4-chloro-3-nitrobenzoate
16588-16-2

ethyl 4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With sulfuric acid for 4h; Heating;100%
With thionyl chloride for 2.25h; Heating / reflux;96%
With hydrogenchloride Heating;95%
ethyl iodide
75-03-6

ethyl iodide

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

ethyl 4-chloro-3-nitrobenzoate
16588-16-2

ethyl 4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 3h;100%
Stage #1: 4-chloro-3-nitrobenzoate With potassium carbonate In DMF (N,N-dimethyl-formamide) for 0.5h;
Stage #2: ethyl iodide In DMF (N,N-dimethyl-formamide) at 50℃; for 4h;
86%
Stage #1: 4-chloro-3-nitrobenzoate With potassium carbonate In DMF (N,N-dimethyl-formamide) for 0.5h;
Stage #2: ethyl iodide In DMF (N,N-dimethyl-formamide) at 50℃; for 4h;
86%
ethylamine
75-04-7

ethylamine

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-(ethylamino)-3-nitrobenzoic acid
2788-74-1

4-(ethylamino)-3-nitrobenzoic acid

Conditions
ConditionsYield
In water at 80℃; for 5h;100%
at 70℃; for 5h;99%
In water at 80℃;95%
methanol
67-56-1

methanol

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

methyl 3-nitro-4-chlorobenzoate
14719-83-6

methyl 3-nitro-4-chlorobenzoate

Conditions
ConditionsYield
With sulfuric acid for 16h; Reflux;98%
With sulfuric acid at 80℃;98%
With hydrogenchloride Heating;97%
4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

3-nitro-4-hydroxybenzoic acid
616-82-0

3-nitro-4-hydroxybenzoic acid

Conditions
ConditionsYield
With water; sodium hydroxide at 100℃;98%
With sodium hydroxide In water at 95℃; for 10h;91.83%
With sodium hydroxide In water430 g (90 %)
6a-hydroxy-artemisinin

6a-hydroxy-artemisinin

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

C22H24ClNO9

C22H24ClNO9

Conditions
ConditionsYield
With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 20℃; for 12h; Inert atmosphere;98%
tert-butylisonitrile
119072-55-8, 7188-38-7

tert-butylisonitrile

benzaldehyde
100-52-7

benzaldehyde

p-aminoiodobenzene
540-37-4

p-aminoiodobenzene

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

N-(2-tert-butylamino)-2-oxo-1-phenylethyl-4-chloro-N-(4-iodophenyl)-3-nitrobenzamide

N-(2-tert-butylamino)-2-oxo-1-phenylethyl-4-chloro-N-(4-iodophenyl)-3-nitrobenzamide

Conditions
ConditionsYield
In methanol at 20℃; for 24h;98%
4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

ethyl 4-chloro-3-nitrobenzoate
16588-16-2

ethyl 4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With sulfuric acid In ethanol97%
Stage #1: 4-chloro-3-nitrobenzoate With potassium carbonate In DMF (N,N-dimethyl-formamide) for 0.5h;
Stage #2: With ethyl iodide at 50℃; for 4h; Heating / reflux;
86%
Multi-step reaction with 2 steps
1: 95 percent / cerium(IV) ammonium nitrate / 336 h / 20 °C
2: 98 percent / cerium(IV) ammonium nitrate / 144 h / 20 °C
View Scheme
In ethanol
aniline
62-53-3

aniline

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-chloro-3-nitro-N-phenylbenzamide
41614-16-8

4-chloro-3-nitro-N-phenylbenzamide

Conditions
ConditionsYield
With thionyl chloride In chlorobenzene at 70 - 100℃; for 2h; Reagent/catalyst; Solvent; Temperature; Large scale; Green chemistry;97%
C15H17NO3

C15H17NO3

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

C22H19ClN2O6

C22H19ClN2O6

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃;97%
4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-chloro-3-nitrobenzyl alcohol
55912-20-4

4-chloro-3-nitrobenzyl alcohol

Conditions
ConditionsYield
With borane-THF; boron trifluoride diethyl etherate In tetrahydrofuran at 20℃; for 18h;96%
With borane-THF In tetrahydrofuran at 20℃; for 24h; Inert atmosphere;96%
With dimethylsulfide borane complex In tetrahydrofuran Ambient temperature;95%
4-Benzyloxyphenol
103-16-2

4-Benzyloxyphenol

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-(4-benzyloxy-phenoxy)-3-nitro-benzoic acid
943771-70-8

4-(4-benzyloxy-phenoxy)-3-nitro-benzoic acid

Conditions
ConditionsYield
Stage #1: 4-Benzyloxyphenol With potassium hydroxide In dimethyl sulfoxide at 20℃; for 0.166667h;
Stage #2: 4-chloro-3-nitrobenzoate In dimethyl sulfoxide at 120℃; for 1h;
Stage #3: With hydrogenchloride; water In dimethyl sulfoxide at 0℃; pH=3;
96%
propargyl alcohol
107-19-7

propargyl alcohol

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

prop-2-yn-1-yl 4-chloro-3-nitrobenzoate

prop-2-yn-1-yl 4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With thionyl chloride at -20 - 20℃; for 18h; Inert atmosphere;96%
4-Nitrophenylene-1,2-diamine
99-56-9

4-Nitrophenylene-1,2-diamine

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

2-(4-chloro-3-nitrophenyl)-5-nitro-1H-benzimidazole
1291074-93-5

2-(4-chloro-3-nitrophenyl)-5-nitro-1H-benzimidazole

Conditions
ConditionsYield
With trichlorophosphate for 30h; Reflux;95%
piperidine
110-89-4

piperidine

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

1-(4-chloro-3-nitro-benzoyl)-piperidine
91721-46-9

1-(4-chloro-3-nitro-benzoyl)-piperidine

Conditions
ConditionsYield
Stage #1: 4-chloro-3-nitrobenzoate With 1,1'-carbonyldiimidazole In ethyl acetate at 20℃; for 1h;
Stage #2: piperidine In ethyl acetate at 20℃; for 1h;
95%
piperidine
110-89-4

piperidine

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

3-nitro-4-(piperidin-1-yl)benzoic acid
26586-26-5

3-nitro-4-(piperidin-1-yl)benzoic acid

Conditions
ConditionsYield
With D-myo-inositol; copper; caesium carbonate In water at 100℃;94%
With L-2-O-methyl-chiro-inositol; copper(II) acetate monohydrate; potassium carbonate In dimethyl sulfoxide at 110℃; for 20h; Inert atmosphere;88%
aniline
62-53-3

aniline

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

2-nitrodiphenylamine-4-carboxylic acid
16927-49-4

2-nitrodiphenylamine-4-carboxylic acid

Conditions
ConditionsYield
With potassium carbonate In water at 150℃; for 2h;94%
In propan-1-ol for 12h; Heating;80%
In propan-1-ol for 12h; Reflux;80%
With 4-methyl-morpholine; copper In i-Amyl alcohol for 18h; Heating;
4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

tert-butyl alcohol
75-65-0

tert-butyl alcohol

4-Chloro-3-nitrobenzoic acid tert-butyl ester
157160-99-1

4-Chloro-3-nitrobenzoic acid tert-butyl ester

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; Inert atmosphere;94%
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 17h; Inert atmosphere;
2-amino-phenol
95-55-6

2-amino-phenol

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

2-(4-chloro-3-nitrophenyl)benzo[d]oxazole
32058-60-9

2-(4-chloro-3-nitrophenyl)benzo[d]oxazole

Conditions
ConditionsYield
With samarium(III) trifluoromethanesulfonate In ethanol; water at 80℃; for 3h;94%
2,2'-thiobis-ethanol
111-48-8

2,2'-thiobis-ethanol

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

3-amino-4-chloro-benzoic acid
2840-28-0

3-amino-4-chloro-benzoic acid

Conditions
ConditionsYield
In methanol; water92%
2,2-dimethoxyethylamine
22483-09-6

2,2-dimethoxyethylamine

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-[(2,2-dimethoxyethyl)amino]-3-nitrobenzoic acid

4-[(2,2-dimethoxyethyl)amino]-3-nitrobenzoic acid

Conditions
ConditionsYield
With triethylamine In dimethyl sulfoxide at 100℃; for 14h;92%
N-butylamine
109-73-9

N-butylamine

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

N-butyl-(4-chloro-3-nitrophenyl)carboxamide
59320-12-6

N-butyl-(4-chloro-3-nitrophenyl)carboxamide

Conditions
ConditionsYield
Stage #1: 4-chloro-3-nitrobenzoate With 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide In dichloromethane for 0.0833333h; ice bath;
Stage #2: N-butylamine In dichloromethane at 20℃; for 0.25h;
91%
4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-chloro-3-nitro-benzoyl chloride
38818-50-7

4-chloro-3-nitro-benzoyl chloride

Conditions
ConditionsYield
With thionyl chloride In dichloromethane; N,N-dimethyl-formamide Heating;90%
With thionyl chloride for 6h; Heating;84.7%
With phosphorus pentachloride at 140 - 150℃;
chloromethyl-(4-chloro-2-methyl-phenyl)-ether
83144-02-9

chloromethyl-(4-chloro-2-methyl-phenyl)-ether

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-Chloro-3-nitro-benzoic acid 4-chloro-2-methyl-phenoxymethyl ester
83144-00-7

4-Chloro-3-nitro-benzoic acid 4-chloro-2-methyl-phenoxymethyl ester

Conditions
ConditionsYield
With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In dichloromethane for 0.25h; Heating;90%
toluene-4-sulfonamide
70-55-3

toluene-4-sulfonamide

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

N-(4-chloro-3-nitrophenyl)-4-methylbenzenesulfonamide
16330-01-1

N-(4-chloro-3-nitrophenyl)-4-methylbenzenesulfonamide

Conditions
ConditionsYield
With dipotassium peroxodisulfate; silver nitrate In toluene at 110℃; for 0.5h; Sealed tube;90%
4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-Chloro-3-nitrobenzoic acid tert-butyl ester
157160-99-1

4-Chloro-3-nitrobenzoic acid tert-butyl ester

Conditions
ConditionsYield
With thionyl chloride In tetrahydrofuran; 1,2-dichloro-ethane; N,N-dimethyl-formamide89%
59%
Multi-step reaction with 2 steps
1: SOCl2, DMF / 1,2-dichloro-ethane / 14 h / Heating
2: tetrahydrofuran / 0.5 h / 0 °C
View Scheme
Multi-step reaction with 2 steps
1: SOCl2 / dimethylformamide
View Scheme
Multi-step reaction with 2 steps
1: oxalyl dichloride / N,N-dimethyl-formamide; dichloromethane
2: pyridine
View Scheme
4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

A

1-cyclopropyl-1H-indole

1-cyclopropyl-1H-indole

B

4-Chloro-3-nitrobenzoic acid tert-butyl ester
157160-99-1

4-Chloro-3-nitrobenzoic acid tert-butyl ester

Conditions
ConditionsYield
With thionyl chloride In tetrahydrofuran; 1,2-dichloro-ethane; N,N-dimethyl-formamideA 89%
B n/a
1-(3-aminopropyl)-2-pyrrolidone
7663-77-6

1-(3-aminopropyl)-2-pyrrolidone

4-chloro-3-nitrobenzoate
96-99-1

4-chloro-3-nitrobenzoate

4-[N-(3′-aminopropyl)-2-pyrrolidone]-3-nitrobenzenesulfonic acid
312921-96-3

4-[N-(3′-aminopropyl)-2-pyrrolidone]-3-nitrobenzenesulfonic acid

Conditions
ConditionsYield
In dimethyl sulfoxide at 85℃; for 8h;89%

96-99-1Relevant articles and documents

Synthesis, characterization, DNA/HSA interactions, and anticancer activity of two novel copper(II) complexes with 4-chloro-3-nitrobenzoic acid ligand

Cai, Jie-Hui,Chen, Zi-Lu,Huang, Qiu-Chan,Huang, Qiu-Ping,Liu, Zi-Lu,Wei, You-Huan,Zeng, Zhen-Fang,Zheng, Guang-Jin

, (2021)

The purpose of this study was to identify new metal-based anticancer drugs; to this end, we synthesized two new copper(II) complexes, namely [Cu(ncba)4 (phen)] (1) and [Cu(ncba)4 (bpy)] (2), comprised 4-chloro-3-nitrobenzoic acid as the main ligand. The single-crystal XRD approach was employed to determine the copper(II) complex structures. Binding between these complexes and calf thymus DNA (CT-DNA) and human serum albumin (HSA) was explored by electronic absorption, fluorescence spectroscopy, and viscometry. Both complexes intercalatively bound CT-DNA and statically and spontaneously quenched DNA/HSA fluorescence. A CCK-8 assay revealed that complex 1 and complex 2 had substantial antiproliferative influences against human cancer cell lines. Moreover, complex 1 had greater antitumor efficacy than the positive control cisplatin. Flow cytometry assessment of the cell cycle demonstrated that these complexes arrested the HepG2 cell cycle and caused the accumulation of G0/G1-phase cells. The mechanism of cell death was elucidated by flow cytometry-based apoptosis assays. Western blotting revealed that both copper(II) complexes induced apoptosis by regulating the expression of the Bcl-2(Bcl-2, B cell lymphoma 2) protein family.

MEBENDAZOLE POLYMORPH FOR TREATMENT AND PREVENTION OF TUMORS

-

Sheet 9/17, (2016/09/22)

Mebendazole is an antiparasitic drug with over 40 years of safe use. Recently mebendazole was repurposed for glioblastoma therapy. Three polymorphs of mebendazole exist, but the relative polymorph content for existing drugs varies, and the therapeutic anti-cancer relevance of the different polymorphs was unknown. As an oral drug mebendazole polymorph C is a superior form, and it reaches the brain and brain tumors in effective concentrations. Efficacy is further improved by combining mebendazole with a P-glycoprotein inhibitor. Mebendazole may also be used for therapy of other cancers, as well as a chemo-preventative agent.

Synthesis of 3-amino-4-hydroxyl benzoic acid phosphate

Quan, Baoxue,Jiang, Wenwei

, p. 755 - 759 (2016/01/12)

3-amino-4-hydroxyl benzoic acid phosphate was synthesized from 4-chloro benzoic acid through three steps, the whole process was cost-effective in which the materials in each step were reused. More importantly, phosphoric acid medium did no harm to Pd-C catalyst in the hydrogenation and the Pd-C catalyst could be recycled for ten times at least without decrease in catalytic activity. In addition, product could meet the requirement of polymerization reaction of producing poly(2,5-benzoxazole) without dehydrochlorogenation. In this process, good conversion, high overall yield (79.28%) and high purity (99.30% by HPLC) were achieved.

Bio-derived CuO nanocatalyst for oxidation of aldehyde: A greener approach

Tamuly, Chandan,Saikia, Indranirekha,Hazarika, Moushumi,Das, Manash R.

, p. 20636 - 20640 (2014/06/09)

Eco-friendly synthesis of hierarchical CuO nanoparticles using the peel of Musa balbisiana and its application as a nanocatalyst in oxidation of aldehyde to the corresponding carboxylic acid is reported here. CuO nanoparticles were characterized by using XRD, XPS, SEM, TEM and PL techniques. In XRD analysis, significant peaks appeared at 18.2, 24.6, 33.3, 34.9, 35.5, 38.6 and 42.3. The SEM images indicate the formation of a micro flower hierarchical CuO architecture. The hierarchical CuO architecture is found to be made up of 2D nanosheets as building blocks, which were self assembled to form micro flower like assemblies. The synthesized CuO nanoparticles are efficiently utilised in the oxidation of aldehyde to the corresponding carboxylic acid in the presence of 30% H2O2 with high yields. The utilization of the CuO nanocatalyst in the oxidation reaction in environmental friendly conditions is the novelty in this study. This journal is the Partner Organisations 2014.

Hydrolysis of 1-(X-substituted-benzoyl)-4-aminopyridinium ions: Effect of substituent X on reactivity and reaction mechanism

Um, Ik-Hwan,Kim, Eun-Hee,Kang, Ji-Sun

, p. 8062 - 8067 (2012/01/04)

A kinetic study is reported for hydrolysis of 1-(X-substituted-benzoyl)-4- aminopyridinium ions 2a-i, which were generated in situ from the nucleophilic substitution reaction of 2,4-dinitrophenyl X-substituted-benzoates 1a-i with 4-aminopyridine in 80 mol% H2O/20 mol% DMSO at 25.0 ± 0.1 °C. The plots of pseudo-first-order rate constants kobsdvs. pyridine concentration are linear with a large positive intercept, indicating that the hydrolysis of 2a-i proceeds through pyridine-catalyzed and uncatalyzed pathways with the rate constant kcat and ko, respectively. The Hammett plots for kcat and ko consist of two intersecting straight lines, which might be taken as evidence for a change in the rate-determining step (RDS). However, it has been proposed that the nonlinear Hammett plots are not due to a change in the RDS but are caused by stabilization of 2a-i in the ground state through a resonance interaction between the π-electron-donor substituent X and the carbonyl functionality. This is because the corresponding Yukawa-Tsuno plots exhibit excellent linear correlations with ρX = 1.45 and r = 0.76 for kcat while ρX = 1.39 and r = 0.72 for ko. A possibility that the hydrolysis of 2a-i proceeds through a concerted mechanism has been ruled out on the basis of the large ρX values. Thus, the reaction has been concluded to proceed through a stepwise mechanism in which the leaving group departs after the RDS since OH- is more basic and a poorer nucleofuge than 4-aminopyridine. The Royal Society of Chemistry 2011.

Synthesis of 1-heterocyclic aminomethyl-3-(4'-anilino-3'-nitrobenzoyl hydrazono)- 2-indolinones as antifilarial and CNS active agents

Beg,Gupta

experimental part, p. 1569 - 1572 (2012/01/06)

A series of 1-heterocyclic aminomethyl-3-(4'-anilino-3'-nitrobenzoyl hydrazono)-2-indolinones (VIa-VIl) have been synthesized and tested for their antifilarial and CNS activity. The compounds VIa, VId, VIg have exhibited 75.8, 78.2 and 70.5 % microfilaricidal activity respectively.

Reinterpretation of curved hammett plots in reaction of nucleophiles with aryl benzoates: Change in rate-determining step or mechanism versus ground-state stabilization

Um, Ik-Hwan,Han, Hyun-Joo,Ahn, Jung-Ae,Kang, Swan,Buncel, Erwin

, p. 8475 - 8480 (2007/10/03)

A kinetic study is reported for the reaction of the anionic nucleophiles OH-, CN-, and N3- with aryl benzoates containing substituents on the benzoyl as well as the aryloxy moiety, in 80 mol % H2O-20 mol % dimethyl sulfoxide at 25.0 °C. Hammett log k vs σ plots for these systems are consistently nonlinear. However, a possible traditional explanation in terms of a mechanism involving a tetrahedral intermediate with curvature resulting from a change in rate-determining step is considered but rejected. The proposed explanation involves ground-state stabilization through resonance interaction between the benzoyl substituent and the electrophilic carbonyl center in the two-stage mechanism. Accordingly, the data are nicely accommodated on the basis of the Yukawa-Tsuno equation, which gives linear plots for all three nuceophiles. Literature reports of the mechanism of acyl transfer processes are reconsidered in this light.

Synthesis of a new spiropyran based on [60]fullerene unit

Xu, Ju-Hua,Li, Yu-Liang,Zhu, Dao-Ben

, p. 1647 - 1652 (2007/10/03)

A new compound 2: spiropyran with [60]fullerene unit was synthesized and characterized by FT-IR, MALDI-TOF MS, NMR, and UV-Vis spectra.

Kinetics and mechanism of oxidation of 4-oxoacids by hexacyanoferrate(III) catalysed by Os(VIII)

Gnana Rani, D. Freeda,Pushparaj, F. J. Maria,Alphonse,Rangappa

, p. 2153 - 2159 (2007/10/03)

Kinetics of Os(VIII) catalysed oxidation of substituted and unsubstituted 4-oxoacids by alkaline hexacyanoferrate(III) in sodium carbonate-bicarbonate buffer have been studied. The reaction is zero order in oxidant, first order with respect to Os(VIII), first order at higher concentrations and zero order at lower concentrations with respect to both substrate and alkali. The activation parameters have been computed.

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