bis[3,5-bis(trifluoromethyl)phenyl]methanol

• ChemBase ID: 6779
• Molecular Formular: C17H8F12O
• Molecular Mass: 456.2256584
• Monoisotopic Mass: 456.03835352
• SMILES: c1(cc(cc(c1)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H8F12O/c18-14(19,20)9-1-7(2-10(5-9)15(21,22)23)13(30)8-3-11(16(24,25)26)6-12(4-8)17(27,28)29/h1-6,13,30H
• InChIKey: DUCQGUCBWHWEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3,5-bis(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: bis[3,5-bis(trifluoromethyl)phenyl]methanol
• Synonyms: 3,3',5,5'-Tetrakis(trifluoromethyl)benzhydrol; 3,3',5,5'-Tetrakis(trifluoromethyl)benzhydrol 97%; Bis[3,5-bis(trifluoromethyl)phenyl] carbinol; 3,3',5,5'-Tetrakis(trifluoromethyl)benzhydrol; 3,3',5,5'-四(三氟甲基)二苯基甲醇

Database IDs

• CAS Number: 87901-76-6
• MDL Number: MFCD00042475
• PubChem SID: 160970086
• PubChem CID: 2776818

CALCULATED PROPERTIES

• Acid pKa: 13.425545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.50153
• LogD (pH = 7.4): 6.5015297
• Log P: 6.50153
• Molar Refractivity: 81.0515 cm^3
• Polarizability: 28.213882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 147-149°C; 148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%