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| CAS No.: | 103-79-7 |
|---|---|
| Name: | Phenylacetone |
| Article Data: | 705 |
| Molecular Structure: | |
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| 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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This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.
Specification
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.
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%.
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
3. InChIKey:QCCDLTOVEPVEJK-UHFFFAOYAG
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 BEHAVIORAL: ANTIPSYCHOTIC | Journal of Pharmaceutical Sciences. Vol. 60, Pg. 799, 1971. |