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3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

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Name

3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

EINECS N/A
CAS No. 86499-23-2 Density 1.27 g/cm3
PSA 29.10000 LogP 2.31670
Solubility N/A Melting Point 164-167 °C
Formula C10H10ClNO Boiling Point 379.5 °C at 760 mmHg
Molecular Weight 195.648 Flash Point 183.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 86499-23-2 (3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one) Hazard Symbols N/A
Synonyms

3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one;

Article Data 7

3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one Specification

The systematic name of 3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one is 3-chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one. With the CAS registry number 86499-23-2, it is also named as 2H-1-Benzazepin-2-one,3-chloro-1,3,4,5-tetrahydro-. The product's category is Pharmaceutical Intermediates. Besides, it is mainly used for the manufacturing of Benazepril. In addition, its molecular formula is C10H10ClNO and molecular weight is 195.65.

The other characteristics of 3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one can be summarized as: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 14.55; (6)ACD/BCF (pH 7.4): 14.55; (7)ACD/KOC (pH 5.5): 236.62; (8)ACD/KOC (pH 7.4): 236.62; (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: 1.589; (14)Molar Refractivity: 51.8 cm3; (15)Molar Volume: 153.6 cm3; (16)Polarizability: 20.53×10-24cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 183.3 °C; (20)Enthalpy of Vaporization: 62.75 kJ/mol; (21)Boiling Point: 379.5 °C at 760 mmHg; (22)Vapour Pressure: 5.84E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClC1CCc2ccccc2NC1=O
(2)InChI: InChI=1/C10H10ClNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13)
(3)InChIKey: VOEMRDMQXDUFDU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H10ClNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13)
(5)Std. InChIKey: VOEMRDMQXDUFDU-UHFFFAOYSA-N

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