1-{4-[(2-methylphenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 269512
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: C(=O)(c1ccc(OCc2c(C)cccc2)cc1)C
• Canonical SMILES: Cc1ccccc1COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H16O2/c1-12-5-3-4-6-15(12)11-18-16-9-7-14(8-10-16)13(2)17/h3-10H,11H2,1-2H3
• InChIKey: KZVLLUQPERUMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methylphenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-methylphenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{4-[(2-methylphenyl)methoxy]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD02270861
• PubChem SID: 164325422
• PubChem CID: 5200300

CALCULATED PROPERTIES

• Acid pKa: 16.271
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6111166
• LogD (pH = 7.4): 3.6111166
• Log P: 3.6111166
• Molar Refractivity: 72.5778 cm^3
• Polarizability: 27.952381 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 4.018

Product Information

• Purity: 95%