3-Bromo-2-methylbenzoic acid

Residue on ignition≤0.1 %
WATER≤0.5 %
Content≥98%

The IUPAC name of this chemical is 3-Bromo-2-methylbenzoic acid. With the CAS registry number 76006-33-2, it is also named as Benzoicacid, 3-bromo-2-methyl-. In addition, the formula is C₈H₇BrO₂ and the molecular weight is 215.04398. It belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Organic acids; API intermediates; Benzenes; Acids & Esters; Bromine Compounds; Carboxylic Acids; Phenyls & Phenyl-Het; C8; Carbonyl Compounds.

Physical properties about this chemical are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 1.81; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.14; (8)ACD/KOC (pH 7.4): 1.08; (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: 1.595; (14)Molar Refractivity: 45.69 cm³; (15)Molar Volume: 134.4 cm³; (16)Polarizability: 18.11 ×10^-24cm³; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.599 g/cm³; (19)Flash Point: 145 °C; (20)Enthalpy of Vaporization: 58.85 kJ/mol; (21)Boiling Point: 316.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000177 mmHg at 25°C.

Preparation of 3-Bromo-2-methylbenzoic acid: it can be prepared by iodomethane and 3-bromo-benzoic acid. This reaction will need reagent lithium 2,2,6,6-tetramethylpiperidide and solvent tetrahydrofuran. The reaction time is one hour with temperature of -50//-50 - 20 °C. The yield is about 44%.

Uses of 2-Butylimidazole: it can react with iodomethane to get 2-Ethyl-3-brom-benzoesaeure. This reaction will need reagent LDA and solvent tetrahydrofuran. The reaction temperature is -50 °C and the yield is about 76%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cccc(C(=O)O)c1C
(2)InChI: InChI=1/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: BJGKVCKGUBYULR-UHFFFAOYAP