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96-99-1

Basic Information
CAS No.: 96-99-1
Name: 4-Chloro-3-nitrobenzoic acid
Article Data: 34
Cas Database
Molecular Structure:
Molecular Structure of 96-99-1 (4-Chloro-3-nitrobenzoic acid)
Formula: C7H4ClNO4
Molecular Weight: 201.566
Synonyms: 4-chloro-3-nitro-benzoate;4-Chloro-3-Nitro Benzoic Acid;Benzoic acid, 4-chloro-3-nitro-;Kyselina 4-chloro-3-nitrobenzoova;Kyselina 4-chloro-3-nitrobenzoova [Czech];4-09-00-01226 (Beilstein Handbook Reference);3-Nitro-4-chlorobenzoic acid;4-chloro-3-nitro-benzoic acid;3-Nitro-4-chloro-benzoic acid;
EINECS: 202-550-9
Density: 1.602 g/cm3
Melting Point: 180-183 °C(lit.)
Boiling Point: 371.6 °C at 760 mmHg
Flash Point: 178.5 °C
Solubility: 342.7mg/L(temperature not stated)
Appearance: white to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-24/25-36
Transport Information: N/A
PSA: 83.12000
LogP: 2.46960
Synthetic route
74-11-3

para-chlorobenzoic acid

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%
16588-34-4

4-chloro-3-nitro-benzaldehyde

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
939-80-0

4-chloro-3-nitrobenzonitrile

96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With sulfuric acid
With nitric acid
66353-38-6

4-n-butanoyl-2-nitrochlorobenzene

96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With chromium(III) oxide; sulfuric acid
89-60-1

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

96-99-1

4-chloro-3-nitrobenzoate

57403-35-7

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

96-99-1

4-chloro-3-nitrobenzoate

Conditions
ConditionsYield
With potassium permanganate
193606-98-3

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

A

14609-74-6

p-nitrophenolate

B

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;
7664-93-9

sulfuric acid

7697-37-2

nitric acid

99-91-2

para-chloroacetophenone

A

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)

96-99-1

4-chloro-3-nitrobenzoate

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

sulfuric acid

121-17-5

2-chloro-3-nitro-5-trifluoromethylbenzene

96-99-1

4-chloro-3-nitrobenzoate

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    4-Chloro-3-nitrobenzoic acid Formula: C7H4ClNO4 CAS NO.: 96-99-1 EINECS NO.: 202-550-9 Weight: 201.57 Water: 0.33% Melting p

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    Name 4-Chloro-3-nitrobenzoic acid Synonyms 3-Nitro-4-chlorobenzoic acid; 4-Chloro-3-nitrobenzoic acid Molecular Formula C7H4ClNO4 Molecular Weight 201.57 CAS Registry Number 96-99-1

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Chemistry


IUPAC Name: 4-Chloro-3-nitrobenzoic acid
Molecular Formula: C7H4ClNO4
Molecular Weight: 201.57 g/mol
SMILES: O=[N+]([O-])c1cc(ccc1Cl)C(=O)O Copy
InChI: InChI=1/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
EINECS: 202-550-9
Classification Code: Mutation data
Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Organic acids; C7; Carbonyl Compounds; Carboxylic Acids
Melting Point: 180-183 °C(lit.)
Index of Refraction: 1.627
Molar Refractivity: 44.62 cm3
Molar Volume: 125.7 cm3
Surface Tension: 67.7 dyne/cm
Density: 1.602 g/cm3
Flash Point: 178.5 °C
Enthalpy of Vaporization: 65.26 kJ/mol
Boiling Point: 371.6 °C at 760 mmHg
Vapour Pressure of 4-Chloro-3-nitrobenzoic acid (CAS NO.96-99-1): 3.53E-06 mmHg at 25 °C

Uses

 4-Chloro-3-nitrobenzoic acid (CAS NO.96-99-1) can be used as pharmaceutical intermediates in Organic synthesis , used in the manufacture of dyes and pharmaceutical , also can be used in producing methylimidazole.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 75mg/kg (75mg/kg)   Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
rat LD50 oral 3150mg/kg (3150mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 577, 1986.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by ingestion. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and Cl.
Hazard Codes: IrritantXi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-24/25-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S24/25:Avoid contact with skin and eyes. 
S36:Wear suitable protective clothing.
WGK Germany: 2
RTECS of 4-Chloro-3-nitrobenzoic acid (CAS NO.96-99-1): DG5425050

Specification

  4-Chloro-3-nitrobenzoic acid (CAS NO.96-99-1), its Synonyms are 3-Nitro-4-chlorobenzoic acid ; Kyselina 4-chloro-3-nitrobenzoova ; Benzoic acid, 4-chloro-3-nitro- . It is white to light yellow crystal powder.