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99102-04-2

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Basic Information
CAS No.: 99102-04-2
Name: (R*,S*)-3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
Molecular Structure:
Molecular Structure of 99102-04-2 ((R*,S*)-3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol)
Formula: C13H20ClNO
Molecular Weight: 241.76
Synonyms: Benzenemethanol,3-chloro-a-[1-[(1,1-dimethylethyl)amino]ethyl]-,(R*,S*)-;(R*,S*)-3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol;
Density: 1.078 g/cm3
Melting Point: 51-52°C
Boiling Point: 347.2 °C at 760 mmHg
Flash Point: 163.8 °C
PSA: 32.26000
LogP: 3.54090
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Specification

The cas register number of (R*,S*)-3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol is 99102-04-2. It also can be called as Benzenemethanol,3-chloro-a-[(1R)-1-[(1,1-dimethylethyl)amino]ethyl]-,(aS)-rel- and the Systematic name about this chemical is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol. It belongs to the Bupropion.

Physical properties about (R*,S*)-3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol are: (1)ACD/LogP: 2.88; (2)ACD/LogD (pH 5.5): -0.16; (3)ACD/LogD (pH 7.4): 0.87; (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): 8.6; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 12.47Å2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 68.91 cm3; (14)Molar Volume: 224.2 cm3; (15)Polarizability: 27.32x10-24cm3; (16)Surface Tension: 37.3 dyne/cm; (17)Enthalpy of Vaporization: 62.42 kJ/mol; (18)Boiling Point: 347.2 °C at 760 mmHg; (19)Vapour Pressure: 2.07E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1)C(O)C(NC(C)(C)C)C
(2)InChI: InChI=1/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3
(3)InChIKey: NDPTTXIBLSWNSF-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3
(5)Std. InChIKey: NDPTTXIBLSWNSF-UHFFFAOYSA-N