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| CAS No.: | 5162-82-3 |
|---|---|
| Name: | 3-Chloro-4-methylbenzoic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H7ClO2 |
| Molecular Weight: | 170.595 |
| Synonyms: | p-Toluicacid, 3-chloro- (6CI,7CI,8CI);3-Chloro-4-methylbenzoic acid;3-Chloro-p-toluicacid; |
| Density: | 1.31 g/cm3 |
| Melting Point: | 208-209 ºC |
| Boiling Point: | 304.5 °C at 760 mmHg |
| Flash Point: | 138 °C |
| Appearance: | white or yellowish powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 37.30000 |
| LogP: | 2.34660 |
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Specification
The IUPAC name of this chemical is 3-Chloro-4-methylbenzoic acid. With the CAS registry number 5162-82-3, it is also named as Benzoicacid, 3-chloro-4-methyl-. In addition, the molecular formula is C8H7ClO2 and the molecular weight is 170.593. It belongs to the classes of Acids and Derivatives; Halides; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid. It is a white to light yellow crystal powder. And it should be stored in a airtight, cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 6.65; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 50.53; (8)ACD/KOC (pH 7.4): 1.78; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 42.9 cm3; (15)Molar Volume: 130.1 cm3; (16)Polarizability: 17 ×10-24cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 138 °C; (20)Enthalpy of Vaporization: 57.54 kJ/mol; (21)Boiling Point: 304.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000381 mmHg at 25°C.
Preparation of 3-Chloro-4-methylbenzoic acid: it can be prepared by 3-chloro-4-methyl-benzonitrile. This reaction will need aq.NaOH. The reaction time is 8 hours by heating. The yield is about 94%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. This material may have harm to the environment, especially to the water.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C(=O)O)ccc1C
(2)InChI: InChI=1/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: SDKUOEOJAXGCLU-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 208mg/kg (208mg/kg) | Progress in Medical Chemistry. Vol. 5, Pg. 59, 1967. |