1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene

• ChemBase ID: 295749
• Molecular Formular: C21H28
• Molecular Mass: 280.44702
• Monoisotopic Mass: 280.2191009
• SMILES: CC(C)(C)c1ccc(cc1)Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)Cc1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C21H28/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6/h7-14H,15H2,1-6H3
• InChIKey: KRMBVBPNWUBFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene
• IUPAC Traditional name: 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene
• Synonyms: 4,4'-Di-tert-butyldiphenylmethane; 4,4'-双叔丁基二苯基甲烷

Database IDs

• CAS Number: 19099-48-0
• MDL Number: MFCD00043733
• PubChem SID: 180681280
• PubChem CID: 1652739

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.1551523
• LogD (pH = 7.4): 7.1551523
• Log P: 7.1551523
• Molar Refractivity: 93.127 cm^3
• Polarizability: 36.41093 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%