Benzenepropanoic acid,3-amino-4-bromo- (116530-55-3)

The 3-(3-Amino-4-bromophenyl)propanoic acid, with the cas registry number 116530-55-3, is also called benzenepropanoic acid, 3-amino-4-bromo-. And the molecular formula of the chemical is C₉H₁₀BrNO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89 ; (4)#H bond acceptors: 3; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 63.32 Å²; (8)Index of Refraction: 1.628; (9)Molar Refractivity: 53.92 cm³; (10)Molar Volume: 151.8 cm³; (11)Polarizability: 21.37×10^-24cm³; (12)Surface Tension: 59.5 dyne/cm; (13)Density: 1.607 g/cm³; (14)Flash Point: 193.6 °C; (15)Enthalpy of Vaporization: 68.22 kJ/mol; (16)Boiling Point: 396.5 °C at 760 mmHg; (17)Vapour Pressure: 5.34E-07 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(c(cc1CCC(=O)O)N)Br
(2)InChI: InChI=1/C9H10BrNO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4,11H2,(H,12,13)
(3)InChIKey: JOZXCVUOUYMMEU-UHFFFAOYAL