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1151397-80-6

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Basic Information
CAS No.: 1151397-80-6
Name: 9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
Molecular Structure:
Molecular Structure of 1151397-80-6 (9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one)
Formula: C10H10FNO
Molecular Weight: 179.19
Synonyms: 9-Fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;9-Fluoro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one;
Density: 1.189 g/cm3
Boiling Point: 327.679 °C at 760 mmHg
Flash Point: 151.975 °C
PSA: 29.10000
LogP: 2.23850
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Specification

The 9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one, with the CAS registry number 1151397-80-6, is also known as 9-Fluoro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one. This chemical's molecular formula is C10H10FNO and molecular weight is 179.19. What's more, its systematic name is 9-Fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Physical properties of 9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.388; (6)ACD/BCF (pH 7.4): 10.389; (7)ACD/KOC (pH 5.5): 185.891; (8)ACD/KOC (pH 7.4): 185.901; (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: 1.529; (14)Molar Refractivity: 46.511 cm3; (15)Molar Volume: 150.741 cm3; (16)Polarizability: 18.439×10-24 cm3; (17)Surface Tension: 37.639 dyne/cm; (18)Density: 1.189 g/cm3; (19)Flash Point: 151.975 °C; (20)Enthalpy of Vaporization: 57 kJ/mol; (21)Boiling Point: 327.679 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(c(c1)F)NC(=O)CCC2
(2)InChI: InChI=1S/C10H10FNO/c11-8-5-1-3-7-4-2-6-9(13)12-10(7)8/h1,3,5H,2,4,6H2,(H,12,13)
(3)InChIKey: KMYVMVIUWUEBAT-UHFFFAOYSA-N