1-[4-(4-acetylphenoxy)phenyl]ethan-1-one

• ChemBase ID: 8317
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=O)(c1ccc(Oc2ccc(cc2)C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H14O3/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3
• InChIKey: GZRGHDIUPMPHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetylphenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-acetylphenoxy)phenyl]ethanone
• Synonyms: 4-Acetylphenyl ether

Database IDs

• CAS Number: 2615-11-4
• MDL Number: MFCD00060686
• PubChem SID: 160971624
• PubChem CID: 17471

CALCULATED PROPERTIES

• Acid pKa: 15.906179
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.588828
• LogD (pH = 7.4): 2.588828
• Log P: 2.588828
• Molar Refractivity: 73.1044 cm^3
• Polarizability: 28.121946 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C
• Boiling Point: 200°C/1mm

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%