CAS No.86499-23-2,3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	86499-23-2
Name:	3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
Article Data:	7

Formula:	C₁₀H₁₀ClNO
Molecular Weight:	195.648
Synonyms:	3-Chloro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one;
Density:	1.27 g/cm³
Melting Point:	164-167 °C
Boiling Point:	379.5 °C at 760 mmHg
Flash Point:	183.3 °C
PSA:	29.10000
LogP:	2.31670

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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