Benzenebutanoic acid, a-bromo- (16503-46-1)

The 2-Bromo-4-phenylbutanoic acid, with the CAS registry number 16503-46-1 and EINECS registry number 240-568-9, is also called Benzenebutanoic acid, alpha.-bromo-. And the molecular formula of the chemical is C₁₀H₁₁BrO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.33; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 54.32 cm³; (15)Molar Volume: 163.4 cm³; (16)Polarizability: 21.53×10^-24cm³; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.487 g/cm³; (19)Flash Point: 144.7 °C; (20)Enthalpy of Vaporization: 58.8 kJ/mol; (21)Boiling Point: 315.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000181 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC(C(=O)O)CCc1ccccc1
(2)InChI: InChI=1/C10H11BrO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)
(3)InChIKey: DJQJKQPODCNTSE-UHFFFAOYAA