1-Benzoxepin-5(2H)-one, 7-bromo-3,4-dihydro- supplier

Name
7-BROMO-3,4-DIHYDRO-2H-BENZO[B]OXEPIN-5-ONE
EINECS
CAS No. 55580-08-0
Article Data10
CAS DataBase
Density 1.528 g/cm³
Solubility
Melting Point
Formula C₁₀H₉BrO₂
Boiling Point 349.005 °C at 760 mmHg
Molecular Weight 241.08
Flash Point 164.872 °C
Transport Information
Appearance
Safety
Risk Codes 52
Molecular Structure
Hazard Symbols
Synonyms 7-Bromo-3,4-dihydro-2H-benzo[b]oxepin-5-one;7-Bromo-3,4-dihydro-1-benzoxepin-5(2H)-one;
PSA 26.30000
LogP 2.80440

1-Benzoxepin-5(2H)-one, 7-bromo-3,4-dihydro- Specification

The 1-Benzoxepin-5(2H)-one, 7-bromo-3,4-dihydro-, with the CAS registry number 55580-08-0, is also known as 7-Bromo-3,4-dihydro-2H-benzo[b]oxepin-5-one. This chemical's molecular formula is C₁₀H₉BrO₂ and molecular weight is 241.08. What's more, its systematic name is 7-Bromo-3,4-dihydro-1-benzoxepin-5(2H)-one.

Physical properties of 1-Benzoxepin-5(2H)-one, 7-bromo-3,4-dihydro- are: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 335; (6)ACD/BCF (pH 7.4): 335; (7)ACD/KOC (pH 5.5): 2235; (8)ACD/KOC (pH 7.4): 2235; (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: 1.58; (14)Molar Refractivity: 52.465 cm³; (15)Molar Volume: 157.726 cm³; (16)Polarizability: 20.799×10^-24cm³; (17)Surface Tension: 45.287 dyne/cm; (18)Density: 1.528 g/cm³; (19)Flash Point: 164.872 °C; (20)Enthalpy of Vaporization: 59.345 kJ/mol; (21)Boiling Point: 349.005 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CC(=O)C2=C(C=CC(=C2)Br)OC1
(2)InChI: InChI=1S/C10H9BrO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
(3)InChIKey: JMIWCASGALGDMJ-UHFFFAOYSA-N

Product Name

7-BROMO-3,4-DIHYDRO-2H-BENZO[B]OXEPIN-5-ONE

1-Benzoxepin-5(2H)-one, 7-bromo-3,4-dihydro- Specification

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