1-(3-phenoxyphenyl)ethan-1-one

• ChemBase ID: 92375
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O=C(c1cc(ccc1)Oc1ccccc1)C
• Canonical SMILES: CC(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H12O2/c1-11(15)12-6-5-9-14(10-12)16-13-7-3-2-4-8-13/h2-10H,1H3
• InChIKey: FZCDBGYCFVKRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: ethanone, 1-(3-phenoxyphenyl)-
• Synonyms: 1-(3-Phenoxyphenyl)ethan-1-one; 3-Acetyldiphenyl ether; 3-(Methylcarbonyl)diphenyl ether; 3'-Phenoxyacetophenone

Database IDs

• CAS Number: 32852-92-9
• MDL Number: MFCD08543460
• PubChem SID: 162079073
• PubChem CID: 36249

CALCULATED PROPERTIES

• Acid pKa: 15.929891
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0311806
• LogD (pH = 7.4): 3.0311806
• Log P: 3.0311806
• Molar Refractivity: 62.7016 cm^3
• Polarizability: 24.403875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant