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| CAS No.: | 7499-08-3 |
|---|---|
| Name: | 3-Chloro-2-methylbenzoic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C8H7ClO2 |
| Molecular Weight: | 170.595 |
| Synonyms: | o-Toluicacid, 3-chloro- (6CI,8CI);2-Methyl-3-chlorobenzoic acid;3-Chloro-2-methylbenzoic acid;NSC 407522; |
| EINECS: | -0 |
| Density: | 1.31 g/cm3 |
| Melting Point: | 163-166 °C(lit.) |
| Boiling Point: | 290.9 °C at 760 mmHg |
| Flash Point: | 129.7 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.34660 |
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Specification
This chemical is called Benzoic acid, 3-chloro-2-methyl-, and its systematic name is 3-chloro-2-methylbenzoic acid. With the molecular formula of C8H7ClO2, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Organic Acids; Acids & Esters; Chlorine Compounds; C8; Carbonyl Compounds. The CAS registry number of this chemical is 7499-08-3. Additionally, it should be stored at cool and dry place.
Other characteristics of the Benzoic acid, 3-chloro-2-methyl- can be summarised as followings: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 2.64; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.06; (8)ACD/KOC (pH 7.4): 1.38; (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: 129.7 °C; (20)Enthalpy of Vaporization: 56.01 kJ/mol; (21)Boiling Point: 290.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000924 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-chloro-2-methyl- could be obtained by the reactant of 3-chloro-2,N-dimethyl-N-phenyl-benzamide. This reaction needs the reagent of 58percent H2SO4. The yield is 88 %. In addition, this reaction should be taken for 6 hours.
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Uses of this chemical: The Benzoic acid, 3-chloro-2-methyl- could react with methyllithium, and obtain the 1-(3-chloro-2-methylphenyl)ethanone. This reaction needs the reagent of Me3SiCl, and the solvent of tetrahydrofuran, diethyl ether. The yield is 82 %. In addition, this reaction should be taken at the temperature of 0-10 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cccc(C(=O)O)c1C
2.InChI: InChI=1/C8H7ClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
3.InChIKey: HXGHMCLCSPQMOR-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 422mg/kg (422mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |