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CAS No.: | 71625-90-6 |
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Name: | (5-CHLORO-1-BENZOTHIOPHEN-3-YL)METHYLAMINE |
Molecular Structure: | |
Formula: | C9H8ClNS |
Molecular Weight: | 197.688 |
Synonyms: | ((5-Chlorobenzothien-3-yl)methyl)amine;3-Aminomethyl-5-chlorobenzothiophene;[(5-Chlorobenzo[b]thiophen-3-yl)methyl]amine;1-(5-chloro-1-benzothiophen-3-yl)methanamine;(5-chloro-1-benzothien-3-yl)methylamine;1-(5-Chloro-1-benzothiophen-3-yl)methanamine;benzo[b]thiophene-3-methanamine, 5-chloro-; |
Density: | 1.363 g/cm3 |
Boiling Point: | 338.8 °C at 760 mmHg |
Flash Point: | 158.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 34 |
Safety: | 26-36/37/39 |
PSA: | 54.26000 |
LogP: | 4.51570 |
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The Benzo[b]thiophene-3-methanamine,5-chloro-, with the CAS registry number 71625-90-6, has the systematic name of 1-(5-chloro-1-benzothiophen-3-yl)methanamine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H8ClNS.
The characteristics of Benzo[b]thiophene-3-methanamine,5-chloro- are as followings: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 8.41; (7)ACD/KOC (pH 5.5): 2.95; (8)ACD/KOC (pH 7.4): 50.27; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.48 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 55.82 cm3; (15)Molar Volume: 144.9 cm3; (16)Polarizability: 22.13×10-24cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.363 g/cm3; (19)Flash Point: 158.7 °C; (20)Enthalpy of Vaporization: 58.22 kJ/mol; (21)Boiling Point: 338.8 °C at 760 mmHg; (22)Vapour Pressure: 9.58E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc1c(scc1CN)cc2
(2)InChI: InChI=1/C9H8ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
(3)InChIKey: VRNXLYAXYIHHHH-UHFFFAOYAB