(4-tert-butylphenyl)(phenyl)methanone

• ChemBase ID: 87758
• Molecular Formular: C17H18O
• Molecular Mass: 238.32422
• Monoisotopic Mass: 238.1357652
• SMILES: O=C(c1ccccc1)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H18O/c1-17(2,3)15-11-9-14(10-12-15)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3
• InChIKey: DFYJCXSOGSYMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)(phenyl)methanone
• IUPAC Traditional name: (4-tert-butylphenyl)(phenyl)methanone
• Synonyms: 4-tert-Butylbenzophenone; 4-tert-Butylbenzophenone 97%; 4-叔丁基苯并苯基酮

Database IDs

• CAS Number: 22679-54-5
• EC Number: 245-154-1
• MDL Number: MFCD00017255
• Beilstein Number: 2100075
• PubChem SID: 162074798
• PubChem CID: 89790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.977655
• LogD (pH = 7.4): 4.977655
• Log P: 4.977655
• Molar Refractivity: 75.2994 cm^3
• Polarizability: 29.334953 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C; 38-42°C
• Boiling Point: 168-170°C/2mm
• Flash Point: 150°C(302°F)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%