CAS No.117391-50-1,DL-beta-(3-Bromophenyl)alanine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	117391-50-1
Name:	DL-beta-(3-Bromophenyl)alanine
Article Data:	10

Formula:	C₉H₁₀BrNO₂
Molecular Weight:	244.088
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;
Density:	1.585 g/cm³
Melting Point:	227 °C (dec.)(lit.)
Boiling Point:	367.325 °C at 760 mmHg
Flash Point:	175.952 °C
PSA:	63.32000
LogP:	2.62390

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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:
(1)SMILES: Brc1cc(ccc1)C(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)
(3)InChIKey: RLYAXKJHJUXZOT-UHFFFAOYAY