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55579-90-3

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Basic Information
CAS No.: 55579-90-3
Name: 7-Chloro-3,4-dihydro-2H-benzo[b]oxepin-5-one
Article Data: 2
Molecular Structure:
Molecular Structure of 55579-90-3 (7-Chloro-3,4-dihydro-2H-benzo[b]oxepin-5-one)
Formula: C10H9ClO2
Molecular Weight: 196.633
Synonyms: 1-Benzoxepin-5(2H)-one, 7-chloro-3,4-dihydro-;7-Chloro-3,4-dihydro-1-benzoxepin-5(2H)-one;
Density: 1.281 g/cm3
Boiling Point: 335 °C at 760 mmHg
Flash Point: 151 °C
PSA: 26.30000
LogP: 2.69530
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Specification

The 7-Chloro-3,4-dihydro-2H-benzo[b]oxepin-5-one, with the CAS registry number 55579-90-3, is also known as 1-Benzoxepin-5(2H)-one, 7-chloro-3,4-dihydro-. This chemical's molecular formula is C10H9ClO2 and molecular weight is 196.63. What's more, its systematic name is 7-Chloro-3,4-dihydro-1-benzoxepin-5(2H)-one.

Physical properties of 7-Chloro-3,4-dihydro-2H-benzo[b]oxepin-5-one are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 222.04; (6)ACD/BCF (pH 7.4): 222.04; (7)ACD/KOC (pH 5.5): 1664.13; (8)ACD/KOC (pH 7.4): 1664.13; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 49.66 cm3; (15)Molar Volume: 153.4 cm3; (16)Polarizability: 19.69×10-24 cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.281 g/cm3; (19)Flash Point: 151 °C; (20)Enthalpy of Vaporization: 57.8 kJ/mol; (21)Boiling Point: 335 °C at 760 mmHg; (22)Vapour Pressure: 0.000123 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc1OCCCC(=O)c1c2
(2)InChI: InChI=1S/C10H9ClO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
(3)InChIKey: SWNUBBODNFTNPC-UHFFFAOYSA-N