3,3-dichloro-1,1,1-trifluoro-2-phenylpropan-2-ol

• ChemBase ID: 100836
• Molecular Formular: C9H7Cl2F3O
• Molecular Mass: 259.0524896
• Monoisotopic Mass: 257.98260486
• SMILES: OC(c1ccccc1)(C(Cl)Cl)C(F)(F)F
• Canonical SMILES: ClC(C(C(F)(F)F)(c1ccccc1)O)Cl
• InChI: InChI=1S/C9H7Cl2F3O/c10-7(11)8(15,9(12,13)14)6-4-2-1-3-5-6/h1-5,7,15H
• InChIKey: AAJFTUIEAYJREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichloro-1,1,1-trifluoro-2-phenylpropan-2-ol
• IUPAC Traditional name: 3,3-dichloro-1,1,1-trifluoro-2-phenylpropan-2-ol
• Synonyms: 3,3-Dichloro-1,1,1-trifluoro-2-phenylpropan-2-ol

Database IDs

• MDL Number: MFCD08458158
• PubChem SID: 162087077
• PubChem CID: 9965051

CALCULATED PROPERTIES

• Acid pKa: 9.243985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.47764
• LogD (pH = 7.4): 3.4715483
• Log P: 3.477718
• Molar Refractivity: 52.2812 cm^3
• Polarizability: 19.71633 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable