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Basic Information
CAS No.: 678969-21-6
Name: (R)-3-AMINO-4-(4-CHLOROPHENYL)BUTANOIC ACID
Molecular Structure:
Molecular Structure of 678969-21-6 ((R)-3-AMINO-4-(4-CHLOROPHENYL)BUTANOIC ACID)
Formula: C10H12ClNO2
Molecular Weight: 213.664
Synonyms: (R)-3-Amino-4-(4-chlorophenyl)butanoicacid;(3R)-3-Amino-4-(4-chlorophenyl)butanoic acid;
Density: 1.287 g/cm3
Boiling Point: 360.2 °C at 760 mmHg
Flash Point: 171.6 °C
PSA: 63.32000
LogP: 2.38480
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Specification

The systematic name of (R)-3-Amino-4-(4-chlorophenyl)butyric acid is (3R)-3-amino-4-(4-chlorophenyl)butanoic acid. With the CAS registry number 678969-21-6, it is also named as Benzenebutanoic acid, b-amino-4-chloro-, (betaR)-. In addition, its molecular formula is C10H12ClNO2 and molecular weight is 213.66.

The other characteristics of (R)-3-Amino-4-(4-chlorophenyl)butyric acid can be summarized as: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.58; (4)ACD/LogD (pH 7.4): -0.57; (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: 5; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 55.02 cm3; (15)Molar Volume: 165.8 cm3; (16)Polarizability: 21.81×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.287 g/cm3; (19)Flash Point: 171.6 °C; (20)Enthalpy of Vaporization: 63.93 kJ/mol; (21)Boiling Point: 360.2 °C at 760 mmHg; (22)Vapour Pressure: 8.13E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc(cc1)C[C@@H](N)CC(=O)O
(2)InChI: InChI=1/C10H12ClNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1
(3)InChIKey: LCYHDQUYYVDIPY-SECBINFHBW
(4)Std. InChI: InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1
(5)Std. InChIKey: LCYHDQUYYVDIPY-SECBINFHSA-N