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

• ChemBase ID: 99025
• Molecular Formular: C6H10F4O3
• Molecular Mass: 206.1354128
• Monoisotopic Mass: 206.05660706
• SMILES: O(CC(F)(F)C(F)F)CC(CO)O
• Canonical SMILES: OCC(COCC(C(F)F)(F)F)O
• InChI: InChI=1S/C6H10F4O3/c7-5(8)6(9,10)3-13-2-4(12)1-11/h4-5,11-12H,1-3H2
• InChIKey: LCNPYINHENVWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,3,3-tetrafluoropropoxy)propane-1,2-diol
• IUPAC Traditional name: 3-(2,2,3,3-tetrafluoropropoxy)propane-1,2-diol
• Synonyms: 3-(2,2,3,3-Tetrafluoropropoxy)propane-1,2-diol; 4-Oxa-6,6,7,7-tetrafluoroheptane-1,2-diol

Database IDs

• CAS Number: 25385-68-6
• PubChem SID: 162085327
• PubChem CID: 45933744

CALCULATED PROPERTIES

• Acid pKa: 13.641149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028909063
• LogD (pH = 7.4): -0.028909309
• Log P: -0.028909061
• Molar Refractivity: 34.4957 cm^3
• Polarizability: 13.4643755 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220-222°C/760mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant