2-Bromoethyl benzoate

The 2-Bromoethyl benzoate, with CAS registry number 939-54-8, belongs to the following product categories: (1)C8 to C9; (2)Carbonyl Compounds; (3)Esters. It has the systematic name of 2-bromoethyl benzoate. Besides this, it is also called ethanol, 2-bromo-, benzoate. And the chemical formula of this chemical is C₉H₉BrO₂.

Physical properties of 2-Bromoethyl benzoate: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 152.07; (6)ACD/BCF (pH 7.4): 152.07; (7)ACD/KOC (pH 5.5): 1269.16; (8)ACD/KOC (pH 7.4): 1269.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 50.39 cm³; (15)Molar Volume: 157 cm³; (16)Polarizability: 19.97×10^-24cm³; (17)Surface Tension: 43.8 dyne/cm; (18)Enthalpy of Vaporization: 51.91 kJ/mol; (19)Vapour Pressure: 0.0038 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-phenyl-[1,3]dioxolane. This reaction will need reagents N-bromo-succinimide, CCl₄.

Uses of 2-Bromoethyl benzoate: it can be used to produce phenylacetic acid. This reaction will need reagent NaHTe and solvent ethanol. The reaction time is 2 min. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
The 2-Bromoethyl benzoate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: O=C(OCCBr)c1ccccc1
(2)InChI: InChI=1/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: KNBBDZULQFKSIE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
(5)Std. InChIKey: KNBBDZULQFKSIE-UHFFFAOYSA-N