Methyl 2-bromo-3-methylbenzoate

The IUPAC name of this chemical is Methyl 2-bromo-3-methylbenzoate. With the CAS registry number 131001-86-0, it is also named as Benzoic acid,2-bromo-3-methyl-,methyl ester. In addition, the molecular formula is C₉H₉BrO₂ and the molecular weight is 229.07. It belongs to the classes of Aromatic Esters; Acids & Esters; Bromine Compounds.

Physical properties about this chemical are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 113; (6)ACD/BCF (pH 7.4): 113; (7)ACD/KOC (pH 5.5): 1028; (8)ACD/KOC (pH 7.4): 1028; (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: 50.541 cm³; (15)Molar Volume: 159.786 cm³; (16)Polarizability: 20.036 ×10^-24cm³; (17)Surface Tension: 39.376 dyne/cm; (18)Density: 1.434 g/cm³; (19)Flash Point: 115.547 °C; (20)Enthalpy of Vaporization: 50.547 kJ/mol; (21)Boiling Point: 267.445 °C at 760 mmHg; (22)Vapour Pressure: 0.008 mmHg at 25°C.

Uses of Methyl 2-bromo-3-methylbenzoate: it can react with ethene to get 3-methyl-2-vinyl-benzoic acid methyl ester. This reaction will need reagents tri-o-tolylphosphine and Et₃N, solvent acetonitrile and catalyst Pd(II) acetate. The reaction time is 24 hours at reaction temperature of 120 °C. The yield is about 80% with reaction pressure of 22800.004 Pa.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(C(=O)OC)cccc1C
(2)InChI: InChI=1/C9H9BrO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,1-2H3
(3)InChIKey: QAOFGUXVDAZKBW-UHFFFAOYAH