5,5,5-trifluoropentan-1-ol

• ChemBase ID: 15297
• Molecular Formular: C5H9F3O
• Molecular Mass: 142.1195696
• Monoisotopic Mass: 142.06054957
• SMILES: C(CCCC(F)(F)F)O
• Canonical SMILES: OCCCCC(F)(F)F
• InChI: InChI=1S/C5H9F3O/c6-5(7,8)3-1-2-4-9/h9H,1-4H2
• InChIKey: WNHMIKSCDKSJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoropentan-1-ol
• IUPAC Traditional name: 5,5,5-trifluoro-1-pentanol
• Synonyms: 5,5,5-Trifluoropentan-1-ol

Database IDs

• CAS Number: 352-61-4
• MDL Number: MFCD02258748
• PubChem SID: 160978604
• PubChem CID: 2769672

CALCULATED PROPERTIES

• Acid pKa: 16.843754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4400522
• LogD (pH = 7.4): 1.4400522
• Log P: 1.4400522
• Molar Refractivity: 27.5192 cm^3
• Polarizability: 10.141082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%