5-chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol

• ChemBase ID: 93365
• Molecular Formular: C5H4ClF7O
• Molecular Mass: 248.5264824
• Monoisotopic Mass: 247.98388997
• SMILES: OCC(C(F)C(F)(F)C(Cl)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(Cl)(F)F)(F)F)F)(F)F
• InChI: InChI=1S/C5H4ClF7O/c6-5(12,13)4(10,11)2(7)3(8,9)1-14/h2,14H,1H2
• InChIKey: ADUBAWNWJNFSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol
• IUPAC Traditional name: 5-chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol
• Synonyms: 5-Chloro-2,2,3,4,4,5,5-heptafluoropentan-1-ol 97%

Database IDs

• MDL Number: MFCD00155665
• PubChem SID: 162080050
• PubChem CID: 2773785

CALCULATED PROPERTIES

• Acid pKa: 12.7329645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.305248
• LogD (pH = 7.4): 2.305246
• Log P: 2.305248
• Molar Refractivity: 32.1526 cm^3
• Polarizability: 12.419585 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant