Basic information
- Name:
Benzenepropanoic acid, β-amino-3-bromo-, (βS)-
- CAS No.:
275826-35-2
- Molecular Structure:
- Formula:
- C9H10BrNO2
- Molecular Weight:
- 244.09
- Synonyms:
- (3S)-3-Amino-3-(3-bromophenyl)propanoic acid;
- Density:
- 1.585 g/cm3
- Boiling Point:
- 367.3 °C at 760 mmHg
- Flash Point:
- 176 °C
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Specification
The Benzenepropanoic acid, β-amino-3-bromo-, (βS)-, with the CAS registry number 275826-35-2, has the systematic name of (3S)-3-amino-3-(3-bromophenyl)propanoic acid. It belongs to the following product categories: 3-Amino-3-phenylpropionic Acid Analogs; 3-Amino-3-phenylpropanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C9H10BrNO2.
The characteristics of Benzenepropanoic acid, β-amino-3-bromo-, (βS)- are as followings: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 29.54 Å2; (7)Index of Refraction: 1.607; (8)Molar Refractivity: 53.22 cm3; (9)Molar Volume: 153.9 cm3; (10)Polarizability: 21.1×10-24cm3; (11)Surface Tension: 57.2 dyne/cm; (12)Density: 1.585 g/cm3; (13)Flash Point: 176 °C; (14)Enthalpy of Vaporization: 64.76 kJ/mol; (15)Boiling Point: 367.3 °C at 760 mmHg; (16)Vapour Pressure: 4.83E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(ccc1)[C@@H](N)CC(=O)O
(2)InChI: InChI=1/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
(3)InChIKey: RLYAXKJHJUXZOT-QMMMGPOBBP
