Basic information
- Name:
3-Amino-3-(2-chlorophenyl)propionic acid
- CAS No.:
68208-20-8
- Molecular Structure:
- Formula:
- C9H10ClNO2
- Molecular Weight:
- 199.63
- Synonyms:
- DL-beta-(2-Chlorophenyl)alanine;(3R)-3-Azaniumyl-3-(2-chlorophenyl)propanoate;(3S)-3-Azaniumyl-3-(2-chlorophenyl)propanoate;
- Density:
- 1.333 g/cm3
- Melting Point:
- 228 °C
- Boiling Point:
- 336.5 °C at 760 mmHg
- Flash Point:
- 157.3 °C
- Appearance:
- solid
- Safety Description:
- 24/25 Details
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Specification
The IUPAC name of 3-Amino-3-(2-chlorophenyl)propionic acid is 3-amino-3-(2-chlorophenyl)propanoic acid. With the CAS registry number 68208-20-8, it is also named as DL-beta-(2-Chlorophenyl)alanine. The product's categories are C9; Carbonyl Compounds; Carboxylic Acids; B-Amino. Besides, it is solid, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. When you are using this chemical, please avoid contact with skin and eyes. In addition, its molecular formula is C9H10ClNO2 and molecular weight is 199.63.
The other characteristics of 3-Amino-3-(2-chlorophenyl)propionic acid can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 50.43 cm3; (13)Molar Volume: 149.7 cm3; (14)Polarizability: 19.99×10-24cm3; (15)Surface Tension: 55.6 dyne/cm; (16)Density: 1.333 g/cm3; (17)Flash Point: 157.3 °C; (18)Melting Point: 228 °C; (19)Enthalpy of Vaporization: 61.18 kJ/mol; (20)Boiling Point: 336.5 °C at 760 mmHg; (21)Vapour Pressure: 4.39E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccccc1C(N)CC(=O)O
(2)InChI: InChI=1/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
(3)InChIKey: NXXFYRJVRISCCP-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
(5)Std. InChIKey: NXXFYRJVRISCCP-UHFFFAOYSA-N
