(5-chloro-2-fluoropyridin-3-yl)methanol

• ChemBase ID: 796148
• Molecular Formular: C6H5ClFNO
• Molecular Mass: 161.5614032
• Monoisotopic Mass: 161.00436969
• SMILES: C(O)c1c(ncc(c1)Cl)F
• Canonical SMILES: OCc1cc(Cl)cnc1F
• InChI: InChI=1S/C6H5ClFNO/c7-5-1-4(3-10)6(8)9-2-5/h1-2,10H,3H2
• InChIKey: NBGVSDKQZOVTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-fluoropyridin-3-yl)methanol
• IUPAC Traditional name: (5-chloro-2-fluoropyridin-3-yl)methanol
• Synonyms: (5-Chloro-2-fluoropyridin-3-yl)Methanol

Database IDs

• CAS Number: 884494-79-5

CALCULATED PROPERTIES

• Acid pKa: 14.066555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1289009
• LogD (pH = 7.4): 1.1289008
• Log P: 1.1289009
• Molar Refractivity: 36.7529 cm^3
• Polarizability: 13.592876 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%