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Basic Information
CAS No.: 6809-94-5
Name: Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(phenyl) ketone
Molecular Structure:
Molecular Structure of 6809-94-5 (Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(phenyl) ketone)
Formula: C15H12O
Molecular Weight: 208.26
Synonyms: 1-Benzoylbenzocyclobuten;1-Benzocyclobutenylphenylketon;
Density: 1.171g/cm3
Boiling Point: 351.5°C at 760 mmHg
Flash Point: 153.3°C
Safety: Moderately toxic by intraperitoneal route. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 17.07000
LogP: 3.20920
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Chemistry

IUPAC Name: 8-bicyclo[4.2.0]octa-1,3,5-trienyl(phenyl)methanone
Synonyms of Bicyclo(4.2.0)octa-1,3,5-trien-7-yl phenyl ketone (CAS NO.6809-94-5): Carbonimidodithioic acid, 3-pyridinyl-, bis((4-(1,1-dimethylethyl)phenyl)methyl) ester
CAS NO: 6809-94-5
Molecular Formula of Bicyclo(4.2.0)octa-1,3,5-trien-7-yl phenyl ketone (CAS NO.6809-94-5): C15H12O
Molecular Weight: 208.2552
Molecular Structure:

H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 17.07 Å2
Index of Refraction: 1.632
Molar Refractivity: 63.46 cm3
Molar Volume: 177.8 cm3
Surface Tension: 50.1 dyne/cm
Density of Bicyclo(4.2.0)octa-1,3,5-trien-7-yl phenyl ketone (CAS NO.6809-94-5): 1.171 g/cm3
Flash Point: 153.3 °C
Enthalpy of Vaporization: 59.62 kJ/mol
Boiling Point: 351.5 °C at 760 mmHg
Vapour Pressure: 4.1E-05 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1250mg/kg (1250mg/kg) BEHAVIORAL: MUSCLE WEAKNESS Journal of Medicinal Chemistry. Vol. 9, Pg. 656, 1966.

Safety Profile

Moderately toxic by intraperitoneal route. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating vapors.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid