[4-(benzyloxy)phenyl](phenyl)methanone

• ChemBase ID: 144817
• Molecular Formular: C20H16O2
• Molecular Mass: 288.33984
• Monoisotopic Mass: 288.11502975
• SMILES: c1ccc(cc1)COc1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H16O2/c21-20(17-9-5-2-6-10-17)18-11-13-19(14-12-18)22-15-16-7-3-1-4-8-16/h1-14H,15H2
• InChIKey: NMPNTBQOLRXPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)phenyl](phenyl)methanone
• IUPAC Traditional name: [4-(benzyloxy)phenyl](phenyl)methanone
• Synonyms: 4-Benzyloxybenzophenone; 4-苯甲氧基苯并苯基酮; 4-苄氧基二苯甲酮

Database IDs

• CAS Number: 54589-41-2
• MDL Number: MFCD00017508
• Beilstein Number: 2464631
• PubChem SID: 24878762; 162239029
• PubChem CID: 458193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9994006
• LogD (pH = 7.4): 4.9994006
• Log P: 4.9994006
• Molar Refractivity: 87.7093 cm^3
• Polarizability: 34.13749 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C; 82-85 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: C6H5CH2OC6H4C(O)C6H5

DETAILS

Sigma Aldrich - 544426

Packaging
25 g in glass bottle