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91619-39-5

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Basic Information
CAS No.: 91619-39-5
Name: 3-(AZEPANE-1-SULFONYL)-PHENYLAMINE
Article Data: 2
Molecular Structure:
Molecular Structure of 91619-39-5 (3-(AZEPANE-1-SULFONYL)-PHENYLAMINE)
Formula: C12H18N2O2S
Molecular Weight: 254.34852
Synonyms: 1H-Azepine,1-[(3-aminophenyl)sulfonyl]hexahydro-(9CI);Hexamethylenimine, 1-metanilyl- (6CI);
Density: 1.241g/cm3
Boiling Point: 443.8 °C at 760 mmHg
Flash Point: 222.2 °C
PSA: 71.78000
LogP: 3.43340
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Specification

The Benzenamine, 3-[(hexahydro-1H-azepin-1-yl)sulfonyl]-, with CAS registry number 91619-39-5, has the systematic name of 3-(azepan-1-ylsulfonyl)aniline. And its IUPAC name is the same one. The chemical formula of this chemical is C12H18N2O2S.

Physical properties of Benzenamine, 3-[(hexahydro-1H-azepin-1-yl)sulfonyl]-: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.67; (6)ACD/BCF (pH 7.4): 6.72; (7)ACD/KOC (pH 5.5): 135.14; (8)ACD/KOC (pH 7.4): 136.12; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 49 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 68.81 cm3; (15)Molar Volume: 204.7 cm3; (16)Polarizability: 27.27×10-24cm3; (17)Surface Tension: 51.4 dyne/cm; (18)Enthalpy of Vaporization: 70.15 kJ/mol; (19)Vapour Pressure: 4.51E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1cccc(N)c1)N2CCCCCC2
(2)InChI: InChI=1/C12H18N2O2S/c13-11-6-5-7-12(10-11)17(15,16)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9,13H2
(3)InChIKey: OXDMSVNDLGEMFK-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C12H18N2O2S/c13-11-6-5-7-12(10-11)17(15,16)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9,13H2
(5)Std. InChIKey: OXDMSVNDLGEMFK-UHFFFAOYSA-N