Ethyl 4-(bromomethyl)benzoate

The Ethyl 4-(bromomethyl)benzoate with its cas register number is 26496-94-6. It also can be called as 4-Bromomethylbenzoic acid ethyl ester and the Systematic name about this chemical is ethyl 4-(bromomethyl)benzoate. It belongs to the Aromatic Esters.

Physical properties about Ethyl 4-(bromomethyl)benzoate are: (1)ACD/LogP: 3.43; (2)ACD/LogD (pH 5.5): 3.43; (3)ACD/LogD (pH 7.4): 3.43; (4)ACD/BCF (pH 5.5): 237.31; (5)ACD/BCF (pH 7.4): 237.31; (6)ACD/KOC (pH 5.5): 1745.23; (7)ACD/KOC (pH 7.4): 1745.23; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3Ų; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 55.3 cm³; (13)Molar Volume: 173.3 cm³; (14)Polarizability: 21.92x10^-24cm³; (15)Surface Tension: 41.8 dyne/cm; (16)Enthalpy of Vaporization: 54.31 kJ/mol; (17)Vapour Pressure: 0.000967 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-bromomethyl-benzoyl chloride and ethanol. This reaction will need reagent NaHCO₃. This reaction is a kind of Esterification. The reaction time is 4 hour(s) with reaction temperature of 20 ℃. The yield is about 88%.

Uses of Ethyl 4-(bromomethyl)benzoate: it can be used to produce 4-carbethoxybenzyl fluoride in heating. It will need reagent18-crown-6, KF and solvent acetonitrile with reaction time of 92 hours. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it may causes burns. 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: BrCc1ccc(C(=O)OCC)cc1
(2)InChI: InChI=1/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
(3)InChIKey: TWQLMAJROCNXEA-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
(5)Std. InChIKey: TWQLMAJROCNXEA-UHFFFAOYSA-N