5,5,6,6,7,7,7-heptafluoroheptan-1-ol

• ChemBase ID: 15266
• Molecular Formular: C7H9F7O
• Molecular Mass: 242.1345824
• Monoisotopic Mass: 242.05416245
• SMILES: OCCCCC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: OCCCCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H9F7O/c8-5(9,3-1-2-4-15)6(10,11)7(12,13)14/h15H,1-4H2
• InChIKey: ZATDVKHJLFLLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,7-heptafluoroheptan-1-ol
• IUPAC Traditional name: 5,5,6,6,7,7,7-heptafluoroheptan-1-ol
• Synonyms: 5,5,6,6,7,7,7-Heptafluoroheptan-1-ol

Database IDs

• MDL Number: MFCD06247732
• PubChem SID: 160978573
• PubChem CID: 2769657

CALCULATED PROPERTIES

• Acid pKa: 16.843815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.630994
• LogD (pH = 7.4): 2.6309943
• Log P: 2.6309943
• Molar Refractivity: 37.2688 cm^3
• Polarizability: 13.755403 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%