(3-bromophenyl)bis(3-fluorophenyl)methanol

• ChemBase ID: 94792
• Molecular Formular: C19H13BrF2O
• Molecular Mass: 375.2067264
• Monoisotopic Mass: 374.01178348
• SMILES: OC(c1cc(ccc1)F)(c1cc(ccc1)Br)c1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)C(c1cccc(c1)Br)(c1cccc(c1)F)O
• InChI: InChI=1S/C19H13BrF2O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H
• InChIKey: PPJCHNKDYCPXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)bis(3-fluorophenyl)methanol
• IUPAC Traditional name: (3-bromophenyl)bis(3-fluorophenyl)methanol
• Synonyms: 3-Bromo-3',3''-difluorotrityl alcohol 95%

Database IDs

• MDL Number: MFCD06201744
• PubChem SID: 162081446
• PubChem CID: 2756924

CALCULATED PROPERTIES

• Acid pKa: 12.496123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6925344
• LogD (pH = 7.4): 5.692531
• Log P: 5.6925344
• Molar Refractivity: 91.3671 cm^3
• Polarizability: 34.056614 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant