Methyl 3-bromo-4-methylbenzoate

The CAS registry number of Benzoicacid, 3-bromo-4-methyl-, methyl ester is 104901-43-1. The IUPAC name is methyl 3-bromo-4-methylbenzoate. It belongs to the classes of Aromatic Esters; Acids & Esters; Bromine Compounds. In addition, the molecular formula is C₉H₉BrO₂ and the molecular weight is 229.07.

Physical properties about this chemical are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 202.49; (6)ACD/BCF (pH 7.4): 202.49; (7)ACD/KOC (pH 5.5): 1557.87; (8)ACD/KOC (pH 7.4): 1557.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 50.54 cm³; (15)Molar Volume: 159.7 cm³; (16)Polarizability: 20.03 ×10^-24cm³; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.433 g/cm³; (19)Flash Point: 115.2 °C; (20)Enthalpy of Vaporization: 50.48 kJ/mol; (21)Boiling Point: 266.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00844 mmHg at 25°C.

Preparation of Benzoicacid, 3-bromo-4-methyl-, methyl ester: this chemical can be prepared by 4-methyl-benzoic acid methyl ester. This reaction will need reagent BrF and solvents ethanol and CHCl₃. The reaction time is 40 minutes at reaction temperature of -40 °C. The yield is about 95%.

Uses of Benzoicacid, 3-bromo-4-methyl-, methyl ester: it can be used to produce 2-methyl-5-hydroxymethyl-d2-bromobenzene. This reaction will need reagent lithium aluminum deuteride. The yield is about 84%.

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.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(C(=O)OC)ccc1C
(2)InChI: InChI=1/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
(3)InChIKey: MASRAGFWFYHMFI-UHFFFAOYAU