1-(2-phenoxyphenyl)ethan-1-one

• ChemBase ID: 101313
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c(Oc2ccccc2)cccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C14H12O2/c1-11(15)13-9-5-6-10-14(13)16-12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: KPBCVVSDGJBODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-phenoxyphenyl)ethanone
• Synonyms: 1-(2-phenoxyphenyl)ethanone

Database IDs

• CAS Number: 26388-13-6
• MDL Number: MFCD08271961
• PubChem SID: 162088212
• PubChem CID: 10703750

CALCULATED PROPERTIES

• Acid pKa: 15.523909
• 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: 24.405916 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%