3-fluoropropan-1-ol

• ChemBase ID: 10011
• Molecular Formular: C3H7FO
• Molecular Mass: 78.0854832
• Monoisotopic Mass: 78.04809306
• SMILES: C(CCO)F
• Canonical SMILES: OCCCF
• InChI: InChI=1S/C3H7FO/c4-2-1-3-5/h5H,1-3H2
• InChIKey: NLRJUIXKEMCEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropropan-1-ol
• IUPAC Traditional name: 3-fluoropropanol
• Synonyms: 3-Fluoropropan-1-ol; 1-Fluoro-3-hydroxypropane; 3-Fluoropropan-1-ol 97%

Database IDs

• CAS Number: 462-43-1
• MDL Number: MFCD00039548
• PubChem SID: 160973318
• PubChem CID: 68042

CALCULATED PROPERTIES

• Acid pKa: 15.88782
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.25762758
• LogD (pH = 7.4): -0.25762758
• Log P: -0.25762758
• Molar Refractivity: 17.7269 cm^3
• Polarizability: 6.6819644 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127.5-128°C; 127.5-128°C/40mm
• Flash Point: 20°C
• Density: 1.039
• Refractive Index: 1.3771
• Hydrophobicity(logP): -0.283

Safety Information

• Storage Warning: FLAMMABLE; Highly Flammable/Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%