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Cas Database |
| Name |
4-Chloro-3-nitrobenzoic acid |
EINECS | 202-550-9 |
| CAS No. | 96-99-1 | Density | 1.602 g/cm3 |
| PSA | 83.12000 | LogP | 2.46960 |
| Solubility | 342.7mg/L(temperature not stated) | Melting Point |
180-183 °C(lit.) |
| Formula | C7H4ClNO4 | Boiling Point | 371.6 °C at 760 mmHg |
| Molecular Weight | 201.566 | Flash Point | 178.5 °C |
| Transport Information | N/A | Appearance | white to light yellow crystal powder |
| Safety | 26-24/25-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| 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; |
Article Data | 34 |
4-Chloro-3-nitrobenzoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With sulfuric acid; nitric acid In dichloromethane; water | 97.3% |
| 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 | Yield |
|---|---|
| With copper(II) oxide; dihydrogen peroxide In acetonitrile at 60℃; for 5h; Green chemistry; | 82% |
| With permanganate(VII) ion |
| Conditions | Yield |
|---|---|
| With sulfuric acid | |
| With nitric acid |
- 66353-38-6
4-n-butanoyl-2-nitrochlorobenzene
- 96-99-1
4-chloro-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With chromium(III) oxide; sulfuric acid |
- 57403-35-7
1-chloro-4-(chloromethyl)-2-nitrobenzene
- 96-99-1
4-chloro-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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
| Conditions | Yield |
|---|---|
| at -12 - -10℃; |
- 96-99-1
4-chloro-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With potassium permanganate; water; magnesium sulfate |
4-Chloro-3-nitrobenzoic acid Chemical Properties
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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
4-Chloro-3-nitrobenzoic acid 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.
4-Chloro-3-nitrobenzoic acid 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. |
4-Chloro-3-nitrobenzoic acid Consensus Reports
Reported in EPA TSCA Inventory.
4-Chloro-3-nitrobenzoic acid Safety Profile
Poison by ingestion. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and Cl−.
Hazard Codes: 
Xi
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
4-Chloro-3-nitrobenzoic acid 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.
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