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

• ChemBase ID: 50584
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(cnc(c(c1)CO)Cl)C
• Canonical SMILES: OCc1cc(C)cnc1Cl
• InChI: InChI=1S/C7H8ClNO/c1-5-2-6(4-10)7(8)9-3-5/h2-3,10H,4H2,1H3
• InChIKey: ZKCWUUTWVUVPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 518314-64-2
• MDL Number: MFCD12911800
• PubChem SID: 162055347
• PubChem CID: 12056721

CALCULATED PROPERTIES

• Acid pKa: 14.463749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3258424
• LogD (pH = 7.4): 1.3258665
• Log P: 1.3258668
• Molar Refractivity: 41.6243 cm^3
• Polarizability: 15.603567 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%