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Basic Information
CAS No.: 768-03-6
Name: 1-Phenyl-2-propen-1-one
Article Data: 343
Molecular Structure:
Molecular Structure of 768-03-6 (1-Phenyl-2-propen-1-one)
Formula: C9H8O
Molecular Weight: 132.162
Synonyms: 3-Oxo-3-phenylpropene;Benzoylethylene;NSC 174109;Phenyl vinyl ketone;Vinylphenyl ketone;Acrylophenone(6CI,8CI);2-Methyleneacetophenone;
EINECS: 212-190-4
Density: 0.996 g/cm3
Boiling Point: 202.6 °C at 760 mmHg
Flash Point: 73.7 °C
PSA: 17.07000
LogP: 2.05530
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Chemistry

Molecular Structure of 2-Propenophenone (768-03-6):

EINECS: 212-190-4
IUPAC Name of 2-Propenophenone (768-03-6): 1-Phenylprop-2-en-1-one   
Molecular Formula: C9H8O
Molecular Weight: 132.159220 g/mol
XLogP3:1.9
H-Bond Donor: 0
H-Bond Acceptor: 1
Canonical SMILES: C=CC(=O)C1=CC=CC=C1
InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N
Index of Refraction: 1.525
Molar Refractivity: 40.63 cm3
Molar Volume: 132.5 cm3
Surface Tension: 34.4 dyne/cm
Density: 0.996 g/cm3
Flash Point: 73.7 °C
Enthalpy of Vaporization: 43.88 kJ/mol
Boiling Point: 202.6 °C at 760 mmHg
Vapour Pressure: 0.29 mmHg at 25 °C
Water Solubility: 2236 mg/L at 25 °C
BRN: 0635987

Toxicity Data With Reference

1.    

ipr-mus LD50:26 mg/kg

     JPCEAO    Journal fuer Praktische Chemie. (Johann Ambrosius Barth Verlag, Postfach 109, DDR-701, Leipzig, Germany) V.1- 1834- 325 (1983),55.

Safety Profile

A poison by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

  2-Propenophenone (768-03-6) is known as 3-Oxo-3-phenylpropene ; 4-07-00-00995 (Beilstein Handbook Reference) ; Acetophenone, 2-methylene- ; Acrylophenone ; Ethylene, benzoyl- ; Ketone, phenyl vinyl ; NSC 174109 ; Phenyl vinyl ketone ; Phenylvinyl ketone ; Phenylvinylketone ; Vinyl phenyl ketone ; 1-Phenyl-2-propen-1-one ; 2-Propen-1-one, 1-phenyl- (9CI) ; Acrylophenone (8CI) .