1-[4-(benzyloxy)phenyl]propan-1-one

• ChemBase ID: 74278
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: O(c1ccc(cc1)C(=O)CC)Cc1ccccc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H16O2/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
• InChIKey: IKFGSOJYHVTNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)phenyl]propan-1-one
• Synonyms: 4'-Benzyloxypropiophenone; 1-[4-(Benzyloxy)phenyl]propan-1-one; 4'-(Benzyloxy)propiophenone 98%; 4-苄氧基苯丙酮

Database IDs

• CAS Number: 4495-66-3
• EC Number: 224-788-2
• MDL Number: MFCD00009311
• Beilstein Number: 2271608
• PubChem SID: 162039197
• PubChem CID: 78246

CALCULATED PROPERTIES

• Acid pKa: 16.857971
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7982311
• LogD (pH = 7.4): 3.7982311
• Log P: 3.7982311
• Molar Refractivity: 72.1635 cm^3
• Polarizability: 28.031494 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C; 98-102°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%