| Identification | |
| Name: | Benzenepropanoic acid, b-amino-3-bromo- |
| Synonyms: | 3-(3-bromophenyl)-beta-alanine;3-amino-3-(3-bromophenyl)propanoic acid;3-(3-bromophenyl)-beta-alanine;3-(3-bromophenyl)-DL-beta-alanine;3-Amino-3-(3-bromophenyl)propionic acid;3-Amino-3-(3-bromo-phenyl)-propionic acid; |
| CAS: | 117391-50-1 |
| Molecular Formula: | C9H10BrNO2 |
| Molecular Weight: | 244.0852 |
| 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 |
| Molecular Structure: |  |
| Properties | |
| Melting Point: | 227 ºC (dec.) |
| Density: | 1.585 g/cm3 |
| Refractive index: | 1.607 |
| Specification: |
The 3-Amino-3-(3-bromophenyl)propanoic acid, with the CAS registry number 117391-50-1, is also called 3-(3-bromophenyl)-beta-alanine. It belongs to the following product categories: API intermediates; Beta-Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives; B-Amino. And the molecular formula of the chemical is C9H10BrNO2. The characteristics of this chemical are as followings: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.82; (4)ACD/LogD (pH 7.4): -0.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 53.22 cm3; (15)Molar Volume: 153.9 cm3; (16)Polarizability: 21.1×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.585 g/cm3; (19)Flash Point: 176 °C; (20)Enthalpy of Vaporization: 64.76 kJ/mol; (21)Boiling Point: 367.3 °C at 760 mmHg; (22)Vapour Pressure: 4.83E-06 mmHg at 25°C. Addtionally, the following datas could be converted into the molecular structure: |
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