1,1,2,2,3,3-hexafluoropentane-1,5-diol

• ChemBase ID: 295765
• Molecular Formular: C5H6F6O2
• Molecular Mass: 212.0903592
• Monoisotopic Mass: 212.02719875
• SMILES: C(CO)C(C(C(O)(F)F)(F)F)(F)F
• Canonical SMILES: OCCC(C(C(F)(F)O)(F)F)(F)F
• InChI: InChI=1S/C5H6F6O2/c6-3(7,1-2-12)4(8,9)5(10,11)13/h12-13H,1-2H2
• InChIKey: ROZAMBDRZCZIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3-hexafluoropentane-1,5-diol
• IUPAC Traditional name: 1,1,2,2,3,3-hexafluoropentane-1,5-diol
• Synonyms: 2,2,3,3,4,4-Hexafluoro-1,5-pentanediol; 2,2,3,3,4,4-六氟-1,5-戊烷二醇

Database IDs

• CAS Number: 376-90-9
• EC Number: 206-819-1
• MDL Number: MFCD00042434
• Beilstein Number: 1766258
• PubChem SID: 180681296
• PubChem CID: 7567724

CALCULATED PROPERTIES

• Acid pKa: 4.477385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25360832
• LogD (pH = 7.4): -1.3476477
• Log P: 1.3110482
• Molar Refractivity: 28.9065 cm^3
• Polarizability: 11.100941 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C
• Boiling Point: 110-112°C/10mm
• Flash Point: >110°C(230°F)

Safety Information

• RTECS: SA0750000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%