4-fluorobutan-1-ol

• ChemBase ID: 169102
• Molecular Formular: C4H9FO
• Molecular Mass: 92.1120632
• Monoisotopic Mass: 92.06374313
• SMILES: FCCCCO
• Canonical SMILES: OCCCCF
• InChI: InChI=1S/C4H9FO/c5-3-1-2-4-6/h6H,1-4H2
• InChIKey: SHOBGSRUFRALBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobutan-1-ol
• IUPAC Traditional name: 1-butanol, 4-fluoro-
• Synonyms: 4-Fluorobutan-1-ol; 4-Fluoro-1-butanol

Database IDs

• CAS Number: 372-93-0
• PubChem SID: 162263234
• PubChem CID: 9755

CALCULATED PROPERTIES

• Acid pKa: 15.970251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2597351
• LogD (pH = 7.4): 0.2597351
• Log P: 0.2597351
• Molar Refractivity: 22.3715 cm^3
• Polarizability: 8.484216 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F588810

A fluorinated butanol used as a reagent in the preparation of a wide array of organic compounds.