CAS No.116815-03-3,8-CHLORO-1,2,3,4-TETRAHYDRO-BENZO[B]AZEPIN-5-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116815-03-3
Name:	8-CHLORO-1,2,3,4-TETRAHYDRO-BENZO[B]AZEPIN-5-ONE
Article Data:	3

Formula:	C₁₀H₁₀ClNO
Molecular Weight:	195.648
Synonyms:	8-chloro-1H,2H,3H,4H-benzo[f]azaperhydroepin-5-one;
Density:	1.235 g/cm³
Melting Point:	104 °C
Boiling Point:	352.635 °C at 760 mmHg
Flash Point:	167.068 °C
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	29.10000
LogP:	2.86640

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Specification

The 5H-1-Benzazepin-5-one,8-chloro-1,2,3,4-tetrahydro-, with the CAS registry number 116815-03-3, is also known as 8-chloro-1H,2H,3H,4H-benzo[f]azaperhydroepin-5-one. It belongs to the product category of pharmacetical. This chemical's molecular formula is C₁₀H₁₀ClNO and molecular weight is 195.65. What's more, its systematic name is 8-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one.

Physical properties of 5H-1-Benzazepin-5-one,8-chloro-1,2,3,4-tetrahydro- are: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 685; (6)ACD/BCF (pH 7.4): 686; (7)ACD/KOC (pH 5.5): 3728; (8)ACD/KOC (pH 7.4): 3730; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å²; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 51.413 cm³; (15)Molar Volume: 158.482 cm³; (16)Polarizability: 20.382×10^-24 cm³; (17)Surface Tension: 41.877 dyne/cm; (18)Density: 1.235 g/cm³; (19)Flash Point: 167.068 °C; (20)Enthalpy of Vaporization: 59.747 kJ/mol; (21)Boiling Point: 352.635 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: C1CC(=O)C2=C(C=C(C=C2)Cl)NC1
(2)InChI: InChI=1S/C10H10ClNO/c11-7-3-4-8-9(6-7)12-5-1-2-10(8)13/h3-4,6,12H,1-2,5H2
(3)InChIKey: VYAYCHCHFQVJHU-UHFFFAOYSA-N