cyclopropyl(4-methylphenyl)methanone

• ChemBase ID: 250074
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C11H12O/c1-8-2-4-9(5-3-8)11(12)10-6-7-10/h2-5,10H,6-7H2,1H3
• InChIKey: TUZLFHYUOUBZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-methylphenyl)methanone
• IUPAC Traditional name: cyclopropyl(4-methylphenyl)methanone
• Synonyms: cyclopropyl(4-methylphenyl)methanone

Database IDs

• CAS Number: 7143-76-2
• MDL Number: MFCD00019233
• PubChem SID: 164305984
• PubChem CID: 81561

CALCULATED PROPERTIES

• Acid pKa: 18.001568
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.824111
• LogD (pH = 7.4): 2.824111
• Log P: 2.824111
• Molar Refractivity: 48.9012 cm^3
• Polarizability: 18.792725 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.434

Product Information

• Purity: 95%