3-(2,2,3,3,3-pentafluoropropoxy)propane-1,2-diol

• ChemBase ID: 99027
• Molecular Formular: C6H9F5O3
• Molecular Mass: 224.125876
• Monoisotopic Mass: 224.04718525
• SMILES: O(CC(F)(F)C(F)(F)F)CC(O)CO
• Canonical SMILES: OCC(COCC(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C6H9F5O3/c7-5(8,6(9,10)11)3-14-2-4(13)1-12/h4,12-13H,1-3H2
• InChIKey: NXGQSXKLTXUFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,3,3,3-pentafluoropropoxy)propane-1,2-diol
• IUPAC Traditional name: 3-(2,2,3,3,3-pentafluoropropoxy)propane-1,2-diol
• Synonyms: 3-(2,2,3,3,3-Pentafluoropropoxy)propane-1,2-diol; 4-Oxa-6,6,7,7,7-pentafluoroheptane-1,2-diol

Database IDs

• PubChem SID: 162105223
• PubChem CID: 45933745

CALCULATED PROPERTIES

• Acid pKa: 13.641146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45985144
• LogD (pH = 7.4): 0.45985118
• Log P: 0.45985144
• Molar Refractivity: 35.3854 cm^3
• Polarizability: 13.521191 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C/25mm

Safety Information

• Storage Warning: Irritant