3,3,4,4,5,5,5-heptafluoropentan-2-ol

• ChemBase ID: 6557
• Molecular Formular: C5H5F7O
• Molecular Mass: 214.0814224
• Monoisotopic Mass: 214.02286232
• SMILES: C(C)(C(C(C(F)(F)F)(F)F)(F)F)O
• Canonical SMILES: CC(C(C(C(F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C5H5F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h2,13H,1H3
• InChIKey: RBPHBIMHZSTIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,5-heptafluoropentan-2-ol
• IUPAC Traditional name: 3,3,4,4,5,5,5-heptafluoropentan-2-ol
• Synonyms: 3,3,4,4,5,5,5-Heptafluoro-2-pentanol; 3,3,4,4,5,5,5-Heptafluoropentan-2-ol; 3,3,4,4,5,5,5-Heptafluoropentan-2-ol 97%; 3,3,4,4,5,5,5-七氟戊-2-醇

Database IDs

• CAS Number: 375-14-4
• EC Number: 206-784-2
• MDL Number: MFCD00039619
• Beilstein Number: 1705854
• PubChem SID: 160969864
• PubChem CID: 78992

CALCULATED PROPERTIES

• Acid pKa: 12.610533
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2543795
• LogD (pH = 7.4): 2.254377
• Log P: 2.2543795
• Molar Refractivity: 27.4662 cm^3
• Polarizability: 10.447408 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-102°C; 101-102°C
• Density: 1.483
• Refractive Index: 1.3120; 1.314

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%