(3-fluoropyridin-4-yl)methanol

• ChemBase ID: 59441
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: C(O)c1c(cncc1)F
• Canonical SMILES: OCc1ccncc1F
• InChI: InChI=1S/C6H6FNO/c7-6-3-8-2-1-5(6)4-9/h1-3,9H,4H2
• InChIKey: DEGCNYCNQMSEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoropyridin-4-yl)methanol
• IUPAC Traditional name: (3-fluoropyridin-4-yl)methanol
• Synonyms: (3-Fluoropyridin-4-yl)methanol

Database IDs

• CAS Number: 870063-60-8
• MDL Number: MFCD11656367
• PubChem SID: 162064204
• PubChem CID: 49760376

CALCULATED PROPERTIES

• Acid pKa: 14.309702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.130451
• LogD (pH = 7.4): 0.13091953
• Log P: 0.13092555
• Molar Refractivity: 30.9334 cm^3
• Polarizability: 11.61272 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%