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3-Amino-3-(2-chlorophenyl)propionic acid

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Name

3-Amino-3-(2-chlorophenyl)propionic acid

EINECS -0
CAS No. 68208-20-8 Density 1.333 g/cm3
PSA 63.32000 LogP 2.51480
Solubility N/A Melting Point 228 °C
Formula C9H10ClNO2 Boiling Point 336.5 °C at 760 mmHg
Molecular Weight 199.637 Flash Point 157.3 °C
Transport Information N/A Appearance solid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 68208-20-8 (3-AMINO-3-(2-CHLORO-PHENYL)-PROPIONIC ACID) Hazard Symbols N/A
Synonyms

DL-beta-(2-Chlorophenyl)alanine;(3R)-3-Azaniumyl-3-(2-chlorophenyl)propanoate;(3S)-3-Azaniumyl-3-(2-chlorophenyl)propanoate;

Article Data 9

3-Amino-3-(2-chlorophenyl)propionic acid 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

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