2-CHLORO-6-METHYLBENZOIC ACID

The IUPAC name of 2-Chloro-6-methylbenzoic acid is 2-chloro-6-methylbenzoic acid. With the CAS registry number 21327-86-6, it is also named as o-Toluic acid, 6-chloro-. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Acids & Esters; Chlorine Compounds; Acids and Esters. Besides, it is white powder, which should be stored in closed containers in a cool, dry place. In addition, its molecular formula is C₈H₇ClO₂ and molecular weight is 170.59.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.12; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 42.9 cm³; (14)Molar Volume: 130.1 cm³; (15)Surface Tension: 48.1 dyne/cm; (16)Density: 1.31 g/cm³; (17)Flash Point: 129.2 °C; (18)Melting Point: 103-105 °C; (19)Water Solubility: 651 mg/L at 25 °C; (20)Enthalpy of Vaporization: 55.9 kJ/mol; (21)Boiling Point: 289.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000984 mmHg at 25 °C.

Preparation of 2-Chloro-6-methylbenzoic acid: this chemical can be prepared by the reaction of 2-Chloro-benzoic acid with Iodomethane.



This reaction needs s-BuLi, TMEDA and Tetrahydrofuran at temperature of -90 °C for 30 min. The yield is 68 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1c(cccc1Cl)C
(2)InChI: InChI=1/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
(3)InChIKey: CEFMMQYDPGCYMG-UHFFFAOYAW

The toxicity data is as follows: