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Basic Information
CAS No.: 103-79-7
Name: Phenylacetone
Article Data: 705
Cas Database
Molecular Structure:
Molecular Structure of 103-79-7 (Phenylacetone)
Formula: C9H10O
Molecular Weight: 134.178
Synonyms: 2-Propanone,phenyl- (7CI);1-Phenyl-2-propanone;1-Phenylacetone;3-Phenyl-2-propanone;Benzyl methyl ketone;Methyl benzyl ketone;NSC 9827;Phenyl-2-propanone;Phenylmethyl methyl ketone;a-Phenylacetone;Phenylacetone;
EINECS: 203-144-4
Density: 1.015 g/cm3
Melting Point: -15 °C
Boiling Point: 214 °C at 760 mmHg
Flash Point: 87.5 °C
Solubility: Insoluble in water
Appearance: colorless to pale yellow liquid
Safety: 24/25
Transport Information: 200kgs
PSA: 17.07000
LogP: 1.81810
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The IUPAC name of Phenylacetone is 1-phenylpropan-2-one. With the CAS registry number 103-79-7, it is also named as Benzyl methyl ketone. The product's categories are Acetylgroup; Pharmaceutical Intermediates. It is colorless to pale yellow liquid which is insoluble in water, soluble in alcohol, acetone, benzene and other organic solvents and stable in normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of Phenylacetone can be summarized as:
(1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Index of Refraction: 1.507; (9)Molar Refractivity: 40.46 cm3; (10)Molar Volume: 135.8 cm3; (11)Polarizability: 16.04×10-24 cm3; (12)Surface Tension: 34.2 dyne/cm; (13)Flash Point: 87.5 °C; (14)Enthalpy of Vaporization: 45.03 kJ/mol; (15)Boiling Point: 214 °C at 760 mmHg; (16)Vapour Pressure: 0.159 mmHg at 25°C; (17)Rotatable Bond Count: 2; (18)Tautomer Count: 3; (19)Exact Mass: 134.073165; (20)MonoIsotopic Mass: 134.073165; (21)Topological Polar Surface Area: 17.1; (22)Heavy Atom Count: 10; (23)Complexity: 112.

Preparation of Phenylacetone: 
It can be obtained by many methods. A conceptually simple example of phenylacetone organic synthesis is the Friedel-Crafts alkylation of benzene with chloroacetone.
Preparation of Phenylacetone

Uses of Phenylacetone: 
It is used in the manufacture of methamphetamine and amphetamine. It is also used as intermediate of rodenticide diphacinone and chlorophacinone. In addition, this chemical can be used in many organic synthesis. For example: it can react with 2-chloro-acetamide to get 5-methyl-4-phenyl-1,3-dihydro-pyrrol-2-one. This reaction needs reagent t-BuOK and solvent dimethylsulfoxide at temperature of 80 °C. The reaction time is 3 hours. The yield is 35%.
Uses of Phenylacetone

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(C)Cc1ccccc1
2. InChI:InChI=1/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 

The following are the toxicity data of Phenylacetone:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 540mg/kg (540mg/kg) BEHAVIORAL: ATAXIA

Journal of Pharmaceutical Sciences. Vol. 60, Pg. 799, 1971.