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1488-25-1

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Basic Information
CAS No.: 1488-25-1
Name: benzene oxide
Article Data: 1
Molecular Structure:
Molecular Structure of 1488-25-1 (benzene oxide)
Formula: C6H6 O
Molecular Weight: 94.113
Synonyms: 1,3-Cyclohexadiene,5,6-epoxy- (7CI); Benzene oxide; Dihydroepoxybenzene
Density: 1.136g/cm3
Boiling Point: 141.9°C at 760 mmHg
Flash Point: 29.3°C
Safety: Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 12.53000
LogP: 0.87980
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  • 7-Oxabicyclo[4.1.0]hepta-2,4-diene

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  • benzene oxide

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    benzene oxide

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Chemistry

Molecule structure of 7-Oxabicyclo(4.1.0)hepta-2,4-diene (CAS NO.1488-25-1) :

IUPAC Name: 7-oxabicyclo[4.1.0]hepta-2,4-diene 
Molecular Weight: 94.11124 g/mol
Molecular Formula: C6H6O
Density: 1.136 g/cm3
Boiling Point: 141.9 °C at 760 mmHg
Flash Point: 29.3 °C
Molar Volume: 82.8 cm3
Polarizability: 10.51*10-24 cm3
Surface Tension: 46.5 dyne/cm 
Enthalpy of Vaporization: 36.35 kJ/mol
Vapour Pressure: 7.17 mmHg at 25 °C
XLogP3-AA: 0.9 
H-Bond Acceptor: 1
Exact Mass: 94.041865
MonoIsotopic Mass: 94.041865
Topological Polar Surface Area: 12.5
Heavy Atom Count: 7
Complexity: 119
Canonical SMILES: C1=CC2C(O2)C=C1
InChI: InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H
InChIKey: WDFZWSZNOFELJY-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mic-sat 20 mmol/L

     PAACA3    Proceedings of the American Association for Cancer Research. 21 (1980),107.
2.    

ipr-mus TDLo:70 mg/kg/15D-I:CAR

     CRNGDP    Carcinogenesis. 11 (1990),1473.

Safety Profile

Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 7-Oxabicyclo(4.1.0)hepta-2,4-diene (CAS NO.1488-25-1) is also called Benzene oxide ; 2,3-[1,3]Butadienooxirane ; 5,6-Epoxy-1,3-cyclohexadiene ; Dihydroepoxybenzene .