Name: DL-4-CHLOROPHENYLALANINOL
SKU: 35373-63-8

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Basic Information

Molecular Structure:
CAS No.:	35373-63-8
Name:	DL-4-CHLOROPHENYLALANINOL
Article Data:	3

Formula:	C₉H₁₂ClNO
Molecular Weight:	185.653
Synonyms:	Benzenepropanol,b-amino-4-chloro-, (?à)-;(RS)-4-Chlorophenylalaninol;2-Amino-3-(4-chlorophenyl)-1-propanol;2-Amino-3-(4-chlorophenyl)propanol;2-Amino-3-(p-chlorophenyl)propanol;4-Chlorophenylalaninol;DL-4-Chlorophenylalaninol;p-Chlorophenylalaninol;
EINECS:	252-533-5
Density:	1.219 g/cm³
Melting Point:	80-82 °C(lit.)
Boiling Point:	338.4 °C at 760 mmHg
Flash Point:	158.5 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	46.25000
LogP:	1.90240

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Specification

The Benzenepropanol, β-amino-4-chloro- is an organic compound with the formula C₉H₁₂ClNO. The systematic name of this chemical is 2-Amino-3-(4-chlorophenyl)propan-1-ol. With the CAS registry number 35373-63-8, it is also named as 2-Amino-3-(4-chlorophenyl)-1-propanol. Besides, its molecular weight is 185.65.

The physical properties of Benzenepropanol, β-amino-4-chloro- are: (1)ACD/LogP: 1.37; (2)ACD/LogD (pH 5.5): -1.62; (3)ACD/LogD (pH 7.4): -0.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 2.54; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 12.47 Å²; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 50.35 cm³; (14)Molar Volume: 152.2 cm³; (15)Polarizability: 19.96×10^-24 cm³; (16)Surface Tension: 48.9 dyne/cm; (17)Density: 1.219 g/cm³; (18)Flash Point: 158.5 °C; (19)Enthalpy of Vaporization: 61.41 kJ/mol; (20)Boiling Point: 338.4 °C at 760 mmHg; (21)Vapour Pressure: 3.82E-05 mmHg at 25 °C.

Uses of Benzenepropanol, β-amino-4-chloro-: it and (2R,3R,4S,5R)-2-(6-Amino-2-chloro-9H-purin-9-yl)-5-(2-ethyl-2H-tetrazol-5-yl)tetrahydrofuran-3,4-diol can be used to produce 2-{6-Amino-2-[2-(4-chloro-phenyl)-1-hydroxymethyl-ethylamino]-purin-9-yl}-5-(2-ethyl-2H-tetrazol-5-yl)-tetrahydro-furan-3,4-diol at temperature of 145 °C. It will need reagent iPr₂NEt and solvent dimethylsulfoxide with reaction time of 22 hours. The yield is about 39%.

Benzenepropanol, β-amino-4-chloro- and (2R,3R,4S,5R)-2-(6-Amino-2-chloro-9H-purin-9-yl)-5-(2-ethyl-2H-tetrazol-5-yl)tetrahydrofuran-3,4-diol can be used to produce 2-{6-Amino-2-[2-(4-chloro-phenyl)-1-hydroxymethyl-ethylamino]-purin-9-yl}-5-(2-ethyl-2H-tetrazol-5-yl)-tetrahydro-furan-3,4-diol

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)CC(N)CO
(2)InChI: InChI=1/C9H12ClNO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2
(3)InChIKey: RPHQMRWKOPBZQY-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H12ClNO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2
(5)Std. InChIKey: RPHQMRWKOPBZQY-UHFFFAOYSA-N