1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol

• ChemBase ID: 94565
• Molecular Formular: C3H2ClF5O2
• Molecular Mass: 200.491796
• Monoisotopic Mass: 199.96634808
• SMILES: OC(C(Cl)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(Cl)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C3H2ClF5O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
• InChIKey: KODPWAQOSRGQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol
• IUPAC Traditional name: 1-chloro-1,1,3,3,3-pentafluoropropane-2,2-diol
• Synonyms: Chloropentafluoroacetone monohydrate 97%

Database IDs

• CAS Number: 2036-62-6
• MDL Number: MFCD09258976
• PubChem SID: 162081219
• PubChem CID: 2736631

CALCULATED PROPERTIES

• Acid pKa: 5.376338
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0984454
• LogD (pH = 7.4): -0.82571703
• Log P: 1.468385
• Molar Refractivity: 25.1338 cm^3
• Polarizability: 9.687051 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic