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39976-24-4

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Basic Information
CAS No.: 39976-24-4
Name: 4,5-dihydrobenzo[e][1,3]oxazepin-3(1H)-one
Molecular Structure:
Molecular Structure of 39976-24-4 (4,5-dihydrobenzo[e][1,3]oxazepin-3(1H)-one)
Formula: C9H9NO2
Molecular Weight: 163.176
Synonyms: 4,5-Dihydro-2,4-benzoxazepin-3(1H)-on;4,5-dihydro-1H-benzo[e][1,3]oxazepin-3-one;4,5-DIHYDRO-2,4-BENZOXAZEPIN-3(1H)-ONE;
Density: 1.186 g/cm3
Boiling Point: 424.624 °C at 760 mmHg
Flash Point: 210.605 °C
PSA: 41.82000
LogP: 1.06640
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Specification

The 4,5-Dihydro-2,4-benzoxazepin-3(1H)-one, with the CAS registry number 39976-24-4, has the molecular formula C9H9NO2, besides, its molecular weight is 163.17. Its systematic name is called 4,5-dihydro-2,4-benzoxazepin-3(1H)-one.

Physical properties of 4,5-Dihydro-2,4-benzoxazepin-3(1H)-one: (1)ACD/LogP: -0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 118; (8)ACD/KOC (pH 7.4): 118; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 43.511 cm3; (14)Molar Volume: 137.575 cm3; (15)Surface Tension: 40.143 dyne/cm; (16)Density: 1.186 g/cm3; (17)Flash Point: 210.605 °C; (18)Enthalpy of Vaporization: 67.914 kJ/mol; (19)Boiling Point: 424.624 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NCc2ccccc2CO1
(2)InChI: InChI=1/C9H9NO2/c11-9-10-5-7-3-1-2-4-8(7)6-12-9/h1-4H,5-6H2,(H,10,11)
(3)InChIKey: AALWJBPYOSUVOK-UHFFFAOYAW