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119802-68-5

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Basic Information
CAS No.: 119802-68-5
Name: 3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
Molecular Structure:
Molecular Structure of 119802-68-5 (3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol)
Formula: C13H20ClNO
Molecular Weight: 241.761
Synonyms: (R*,R*)-3-Chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol;Benzenemethanol, 3-chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]-;(R*,S*)-3-Chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol;
Density: 1.078 g/cm3
Boiling Point: 347.2 °C at 760 mmHg
Flash Point: 163.8 °C
PSA: 32.26000
LogP: 3.54090
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    Benzenemethanol,3-chloro-a-[1-[(1,1-dimethylethyl)amino]ethyl]-

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  • Benzenemethanol,3-chloro-a-[1-[(1,1-dimethylethyl)amino]ethyl]-

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    Benzenemethanol,3-chloro-a-[1-[(1,1-dimethylethyl)amino]ethyl]-

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  • 3-CHLORO-A-[1-[(TERT-BUTYL)AMINO]ETHYL]BENZENEMETHANOL

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    3-CHLORO-A-[1-[(TERT-BUTYL)AMINO]ETHYL]BENZENEMETHANOL

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Specification

The 3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol, with the CAS registry number 119802-68-5, is also known as Benzenemethanol, 3-chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]-. It belongs to the product category of Bupropion. This chemical's molecular formula is C13H20ClNO and molecular weight is 241.76. Its systematic name is called 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol.

Physical properties about this chemical are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): 0.87; (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): 8.6; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 68.91 cm3; (14)Molar Volume: 224.2 cm3; (15)Surface Tension: 37.3 dyne/cm; (16)Density: 1.078 g/cm3; (17)Flash Point: 163.8 °C; (18)Enthalpy of Vaporization: 62.42 kJ/mol; (19)Boiling Point: 347.2 °C at 760 mmHg; (20)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