1-phenylprop-2-en-1-one

• ChemBase ID: 180322
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C(=O)(C=C)c1ccccc1
• Canonical SMILES: C=CC(=O)c1ccccc1
• InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
• InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylprop-2-en-1-one
• IUPAC Traditional name: acrylophenone
• Synonyms: 2-Fluoro-5-iodobenzaldehyde; 1-phenylprop-2-en-1-one

Database IDs

• CAS Number: 146137-76-0
• MDL Number: MFCD00457275
• PubChem SID: 164236232
• PubChem CID: 13028

CALCULATED PROPERTIES

• Acid pKa: 17.028261
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2871864
• LogD (pH = 7.4): 2.2871864
• Log P: 2.2871864
• Molar Refractivity: 41.1085 cm^3
• Polarizability: 15.684746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%