1-(4-phenoxyphenyl)propan-1-one

• ChemBase ID: 262189
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: C(=O)(c1ccc(Oc2ccccc2)cc1)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C15H14O2/c1-2-15(16)12-8-10-14(11-9-12)17-13-6-4-3-5-7-13/h3-11H,2H2,1H3
• InChIKey: NFDZCBGGPZINEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-phenoxyphenyl)propan-1-one
• Synonyms: 1-(4-phenoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD11126939
• PubChem SID: 164318099
• PubChem CID: 10632999

CALCULATED PROPERTIES

• Acid pKa: 16.794636
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7317164
• LogD (pH = 7.4): 3.7317164
• Log P: 3.7317164
• Molar Refractivity: 67.3285 cm^3
• Polarizability: 26.248768 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 4.208

Product Information

• Purity: 95%