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Basic Information
CAS No.: 6809-95-6
Name: 1-(bicyclo[4.2.0]octa-1,3,5-trien-7-yl)-2-phenylethanone
Molecular Structure:
Molecular Structure of 6809-95-6 (1-(bicyclo[4.2.0]octa-1,3,5-trien-7-yl)-2-phenylethanone)
Formula: C16H14O
Molecular Weight: 222.287
Density: 1.153g/cm3
Boiling Point: 364.4°Cat760mmHg
Flash Point: 158.8°C
Safety: Moderately toxic by intraperitoneal route. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating vapors.
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Chemistry

IUPAC Name: 1-(8-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
Synonyms of Bicyclo(4.2.0)octa-1,3,5-trien-7-yl benzyl ketone (CAS NO.6809-95-6): BRN 2454368 ; Benzyl bicyclo(4.2.0)octa-1,3,5-trien-7-yl ketone ; Ketone, bicyclo(4.2.0)octa-1,3,5-trien-7-yl benzyl
CAS NO: 6809-95-6 
Molecular Formula of Bicyclo(4.2.0)octa-1,3,5-trien-7-yl benzyl ketone (CAS NO.6809-95-6): C16H14O
Molecular Weight of Bicyclo(4.2.0)octa-1,3,5-trien-7-yl benzyl ketone (CAS NO.6809-95-6): 222.2818
Molecular Structure:

H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 3
Polar Surface Area: 17.07Å2
Index of Refraction: 1.617
Molar Refractivity: 67.5 cm3
Molar Volume: 192.7 cm3
Surface Tension: 48.8 dyne/cm
Density: 1.153 g/cm3
Flash Point: 158.8 °C
Enthalpy of Vaporization: 61.05 kJ/mol
Boiling Point: 364.4 °C at 760 mmHg
Vapour Pressure: 1.69E-05 mmHg at 25°C
 

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1750mg/kg (1750mg/kg) BEHAVIORAL: EXCITEMENT 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