2,2-dichloro-3,3,3-trifluoropropan-1-ol

• ChemBase ID: 100714
• Molecular Formular: C3H3Cl2F3O
• Molecular Mass: 182.9565296
• Monoisotopic Mass: 181.95130474
• SMILES: FC(F)(F)C(CO)(Cl)Cl
• Canonical SMILES: OCC(C(F)(F)F)(Cl)Cl
• InChI: InChI=1S/C3H3Cl2F3O/c4-2(5,1-9)3(6,7)8/h9H,1H2
• InChIKey: YRQFIGUSKZJDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039302
• PubChem SID: 162086680
• PubChem CID: 2779361

CALCULATED PROPERTIES

• Acid pKa: 13.027852
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0040162
• LogD (pH = 7.4): 2.0040152
• Log P: 2.0040162
• Molar Refractivity: 28.2164 cm^3
• Polarizability: 10.67584 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable