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6813-91-8

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Basic Information
CAS No.: 6813-91-8
Name: Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(methyl) ketone O-methyl oxime
Molecular Structure:
Molecular Structure of 6813-91-8 (Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(methyl) ketone O-methyl oxime)
Formula: C11H13NO
Molecular Weight: 175.25
Synonyms: O-Methyl-1-acetylbenzocyclobutene oxime;O-Methyl-1-acetylbenzoylcyclobutene Oxime;
Density: 1.08g/cm3
Boiling Point: 267.2°Cat760mmHg
Flash Point: 95.9°C
Safety: Moderately toxic by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
PSA: 21.59000
LogP: 2.34860
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Chemistry

IUPAC Name: 1-(8-Bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methoxyethanimine
Synonyms of O-Methyl-1-acetylbenzocyclobutene oxime (CAS NO.6813-91-8): Bicyclo(4.2.0)octa-1,3,5-trien-7-yl methyl ketone O-methyloxime ; Ketone, bicyclo(4.2.0)octa-1,3,5-trien-7-yl methyl, O-methyloxime
CAS NO: 6813-91-8
Molecular Formula: C11H13NO
Molecular Weight: 175.227
Molecular Structure :
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 21.59 Å2
Index of Refraction: 1.558
Molar Refractivity: 52.212 cm3
Molar Volume: 162.033 cm3
Surface Tension: 34.731 dyne/cm
Density: 1.081 g/cm3
Flash Point: 95.907 °C
Enthalpy of Vaporization: 48.488 kJ/mol
Boiling Point: 267.225 °C at 760 mmHg
Vapour Pressure: 0.014 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 550mg/kg (550mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: ANTIPSYCHOTIC		 Journal of Medicinal Chemistry. Vol. 9, Pg. 656, 1966.

Safety Profile

Moderately toxic by intraperitoneal route. A flammable liquid. When O-Methyl-1-acetylbenzocyclobutene oxime (CAS NO.6813-91-8) is heated to decomposition, it emits toxic vapors of NOx.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid