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

• ChemBase ID: 63467
• Molecular Formular: C6H5BrFNO
• Molecular Mass: 206.0124032
• Monoisotopic Mass: 204.95385401
• SMILES: n1c(CO)c(F)cc(Br)c1
• Canonical SMILES: OCc1ncc(cc1F)Br
• InChI: InChI=1S/C6H5BrFNO/c7-4-1-5(8)6(3-10)9-2-4/h1-2,10H,3H2
• InChIKey: NPFXRHRCWLBISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-3-fluoropyridin-2-yl)methanol
• IUPAC Traditional name: (5-bromo-3-fluoropyridin-2-yl)methanol
• Synonyms: 5-Bromo-3-fluoro-2-(hydroxymethyl)pyridine

Database IDs

• CAS Number: 1206968-92-4
• MDL Number: MFCD16607004
• PubChem SID: 162029206
• PubChem CID: 57416937

CALCULATED PROPERTIES

• Acid pKa: 13.728411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98114496
• LogD (pH = 7.4): 0.9811498
• Log P: 0.9811501
• Molar Refractivity: 38.034 cm^3
• Polarizability: 14.6917095 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%