-
Name
8-Chloro-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-5H-1-benzazepin-5-one
- EINECS
- CAS No. 38314-49-7
- Article Data3
- CAS DataBase
- Density 1.36 g/cm3
- Solubility
- Melting Point
- Formula C17H16ClNO3S
- Boiling Point 535.3 °C at 760 mmHg
- Molecular Weight 349.83
- Flash Point 277.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5H-1-Benzazepin-5-one, 8-chloro-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-;8-chloro-1-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one;
- PSA 62.83000
- LogP 4.96600
8-Chloro-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-5H-1-benzazepin-5-one Specification
The 10-Chloro-2-(4-methylphenyl)sulfonyl-2-azabicyclo[5.4.0]undeca-8,10,12-trien-6-one, with the CAS registry number 38314-49-7, is also known as 5H-1-Benzazepin-5-one, 8-chloro-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-. This chemical's molecular formula is C17H16ClNO3S and molecular weight is 349.83. What's more, its systematic name is 18-chloro-1-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one.
Physical properties of 10-Chloro-2-(4-methylphenyl)sulfonyl-2-azabicyclo[5.4.0]undeca-8,10,12-trien-6-one are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 62.83 Å2; (7)Index of Refraction: 1.619; (8)Molar Refractivity: 90.2 cm3; (9)Molar Volume: 257 cm3; (10)Polarizability: 35.75×10-24 cm3; (11)Surface Tension: 52.8 dyne/cm; (12)Density: 1.36 g/cm3; (13)Flash Point: 277.5 °C; (14)Enthalpy of Vaporization: 81.17 kJ/mol; (15)Boiling Point: 535.3 °C at 760 mmHg; (16)Vapour Pressure: 1.56E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=S(=O)(c1ccc(cc1)C)N3c2cc(Cl)ccc2C(=O)CCC3
(2)InChI: InChI=1/C17H16ClNO3S/c1-12-4-7-14(8-5-12)23(21,22)19-10-2-3-17(20)15-9-6-13(18)11-16(15)19/h4-9,11H,2-3,10H2,1H3
(3)InChIKey: RAQRQCRSBMXYER-UHFFFAOYAV
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