3,3,3-trifluoropropane-1,2-diol

• ChemBase ID: 97741
• Molecular Formular: C3H5F3O2
• Molecular Mass: 130.0658096
• Monoisotopic Mass: 130.02416406
• SMILES: OCC(C(F)(F)F)O
• Canonical SMILES: OCC(C(F)(F)F)O
• InChI: InChI=1S/C3H5F3O2/c4-3(5,6)2(8)1-7/h2,7-8H,1H2
• InChIKey: QMASYWGIMXQPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropane-1,2-diol
• IUPAC Traditional name: 3,3,3-trifluoropropane-1,2-diol
• Synonyms: 2,3-Dihydroxy-1,1,1-trifluoropropane; 3,3,3-Trifluoropropylene glycol; 3,3,3-Trifluoropropane-1,2-diol

Database IDs

• CAS Number: 431-39-0
• MDL Number: MFCD02183521
• PubChem SID: 162084300
• PubChem CID: 3833333

CALCULATED PROPERTIES

• Acid pKa: 10.663079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.19381875
• LogD (pH = 7.4): -0.19405244
• Log P: -0.19381577
• Molar Refractivity: 19.6739 cm^3
• Polarizability: 7.472073 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88°C/25mm

Safety Information

• Storage Warning: Irritant