2-(4-methoxyphenyl)cyclobutan-1-one

• ChemBase ID: 276693
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(C(=O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CCC1=O
• InChI: InChI=1S/C11H12O2/c1-13-9-4-2-8(3-5-9)10-6-7-11(10)12/h2-5,10H,6-7H2,1H3
• InChIKey: PNIOSZMFYMXENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)cyclobutan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)cyclobutan-1-one
• Synonyms: 2-(4-methoxyphenyl)cyclobutan-1-one

Database IDs

• MDL Number: MFCD19382275
• PubChem SID: 164332603
• PubChem CID: 12688179

CALCULATED PROPERTIES

• Acid pKa: 15.72068
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.118176
• LogD (pH = 7.4): 2.118176
• Log P: 2.118176
• Molar Refractivity: 50.1781 cm^3
• Polarizability: 19.55011 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%