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1213949-37-1

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Basic Information
CAS No.: 1213949-37-1
Name: (gammaR)-gamma-Amino-3-chlorobenzenepropanol
Molecular Structure:
Molecular Structure of 1213949-37-1 ((gammaR)-gamma-Amino-3-chlorobenzenepropanol)
Formula: C9H12ClNO
Molecular Weight: 185.65
Synonyms: (gammaR)-gamma-Amino-3-chlorobenzenepropanol
Density: 1.216g/cm3
Boiling Point: 327.9 °C at 760 mmHg
Flash Point: 152.1 °C
PSA: 46.25000
LogP: 2.42250
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Specification

The (3R)-3-Amino-3-(3-chlorophenyl)propanol, with CAS registry number 1213949-37-1, has the systematic name of (3R)-3-amino-3-(3-chlorophenyl)propan-1-ol. Besides this, it is also called Benzenepropanol, γ-amino-3-chloro-, (gammaR)-. And the chemical formula of this chemical is C9H12ClNO.

Physical properties of (3R)-3-Amino-3-(3-chlorophenyl)propanol: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.75; (4)ACD/LogD (pH 7.4): -0.36; (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): 2.97; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 50.4 cm3; (15)Molar Volume: 152.6 cm3; (16)Polarizability: 19.98×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Enthalpy of Vaporization: 60.2 kJ/mol; (19)Vapour Pressure: 7.93E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1)[C@H](N)CCO
(2)InChI: InChI=1/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2/t9-/m1/s1
(3)InChIKey: YQMOQQKIRFWPQL-SECBINFHBW
(4)Std. InChI: InChI=1S/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2/t9-/m1/s1
(5)Std. InChIKey: YQMOQQKIRFWPQL-SECBINFHSA-N