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

• ChemBase ID: 23777
• Molecular Formular: C6H5ClFNO
• Molecular Mass: 161.5614032
• Monoisotopic Mass: 161.00436969
• SMILES: c1(cnc(c(c1)CO)Cl)F
• Canonical SMILES: OCc1cc(F)cnc1Cl
• InChI: InChI=1S/C6H5ClFNO/c7-6-4(3-10)1-5(8)2-9-6/h1-2,10H,3H2
• InChIKey: FYHQEGIVKQGQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-fluoropyridin-3-yl)methanol
• IUPAC Traditional name: (2-chloro-5-fluoropyridin-3-yl)methanol
• Synonyms: (2-Chloro-5-fluoro-pyridin-3-yl)-methanol; (2-Chloro-5-fluoro-pyridin-3-yl)-methanol; 2-CHLORO-5-FLUORO-3-(HYDROXYMETHYL)PYRIDINE

Database IDs

• CAS Number: 870063-52-8
• MDL Number: MFCD03095313
• PubChem SID: 160987084
• PubChem CID: 24229204

CALCULATED PROPERTIES

• Acid pKa: 14.234208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9551474
• LogD (pH = 7.4): 0.9551473
• Log P: 0.9551474
• Molar Refractivity: 36.7995 cm^3
• Polarizability: 13.641226 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: 97%; 98%
• Empirical Formula (Hill Notation): C6H5ClFNO

DETAILS

Sigma Aldrich - ADE000404

Other Notes
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