1-phenylpropan-2-one

• ChemBase ID: 124699
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O=C(Cc1ccccc1)C
• Canonical SMILES: CC(=O)Cc1ccccc1
• InChI: InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QCCDLTOVEPVEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpropan-2-one
• IUPAC Traditional name: phenylacetone
• Synonyms: Phenylacetone; 1-Phenyl-2-propanone; 3-Phenyl-2-propanone; NSC 9827; Phenylmethyl Methyl Ketone; α-Phenylacetone; 1-phenylpropan-2-one; benzyl methyl ketone; methyl benzyl ketone; phenyl-2-propanone; Phenylacetone; 苄基甲基酮; 苯基-2-丙酮; 苯基丙酮

Database IDs

• CAS Number: 103-79-7
• EC Number: 203-144-4
• MDL Number: MFCD00017249
• Beilstein Number: 742120
• PubChem SID: 162219052
• PubChem CID: 7678
• CHEBI ID: 52052
• Chemspider ID: 21106366
• KEGG ID: C15512
• Unique Ingredient Identifier: O7IZH10V9Y
• Wikipedia Title: Phenylacetone

CALCULATED PROPERTIES

• Acid pKa: 15.918528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9406196
• LogD (pH = 7.4): 1.9406196
• Log P: 1.9406196
• Molar Refractivity: 40.9167 cm^3
• Polarizability: 15.938467 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Light Yellow Oil
• Melting Point: -15°C
• Boiling Point: 214 - 216°C
• Flash Point: 194 °F; 90 °C
• Density: 1.003 g/mL at 20 °C(lit.); 1.006 g/mL

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• RTECS: UC3500100
• German water hazard class: 3
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Drug Control: USDEA Schedule II

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2COCH3

DETAILS

Toronto Research Chemicals - P319200

A metabolite of Lisdexamfetamine dimesylate.

REFERENCES

• Cody, J., et al.: J. Anal. Toxicol., 27, 485 (2003)
• Biederman, J., et al.: Lancet, 366, 237 (2003)
• Krishnan, S., et al.: J. Clin. Pharmacol., 48, 293 (2003)