Benzoic acid,3-(bromomethyl)-, ethyl ester (62290-17-9)

The Ethyl 3-(bromomethyl)benzoate is an organic compound with the formula C₁₀H₁₁BrO₂. The systematic name of this chemical is ethyl 3-(bromomethyl)benzoate. With the CAS registry number 62290-17-9, it is also named as Benzoic acid, 3-(bromomethyl)-, ethyl ester.

Physical properties about Ethyl 3-(bromomethyl)benzoate are: (1)ACD/LogP: 3.35; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 237; (5)ACD/BCF (pH 7.4): 237; (6)ACD/KOC (pH 5.5): 1745; (7)ACD/KOC (pH 7.4): 1745; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 55.307 cm³; (13)Molar Volume: 173.325 cm³; (14)Polarizability: 21.925×10^-24cm³; (15)Surface Tension: 41.855 dyne/cm; (16)Density: 1.403 g/cm³; (17)Flash Point: 137.541 °C; (18)Enthalpy of Vaporization: 54.413 kJ/mol; (19)Boiling Point: 303.813 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-benzoic acid ethyl ester. This reaction will need reagent NBS and solvent CCl₄. The reaction time is 2 hours with reaction temperature of 80 °C.

Uses of 3-(bromomethyl)benzoate: it can be used to produce 3-Formyl-benzoic acid ethyl ester.It will need reagent Co(PPh₃)₃Cl and O₂ and solvent benzene and ethyl acetate. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1cc(C(=O)OCC)ccc1
(2)InChI: InChI=1/C10H11BrO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
(3)InChIKey: DFHLEVVOQATPLA-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
(5)Std. InChIKey: DFHLEVVOQATPLA-UHFFFAOYSA-N