1-(trifluoromethyl)-4-{[4-(trifluoromethyl)phenyl]methyl}benzene

• ChemBase ID: 94738
• Molecular Formular: C15H10F6
• Molecular Mass: 304.2303192
• Monoisotopic Mass: 304.06866964
• SMILES: FC(c1ccc(cc1)Cc1ccc(cc1)C(F)(F)F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)Cc1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C15H10F6/c16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21/h1-8H,9H2
• InChIKey: MKHKYTBGLYTLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)-4-{[4-(trifluoromethyl)phenyl]methyl}benzene
• IUPAC Traditional name: 1-(trifluoromethyl)-4-{[4-(trifluoromethyl)phenyl]methyl}benzene
• Synonyms: 4,4'-Bis(trifluoromethyl)diphenylmethane 98%

Database IDs

• CAS Number: 87901-60-8
• MDL Number: MFCD00767177
• PubChem SID: 162081392
• PubChem CID: 13299471

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.820737
• LogD (pH = 7.4): 5.820737
• Log P: 5.820737
• Molar Refractivity: 67.7426 cm^3
• Polarizability: 23.998417 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant