(5-chloropyridin-2-yl)methanol

• ChemBase ID: 43615
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: n1c(ccc(c1)Cl)CO
• Canonical SMILES: OCc1ccc(cn1)Cl
• InChI: InChI=1S/C6H6ClNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2
• InChIKey: JJNKKECPOPWYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropyridin-2-yl)methanol
• IUPAC Traditional name: (5-chloropyridin-2-yl)methanol
• Synonyms: (5-Chloropyridin-2-yl)methanol; (5-Chloro-2-pyridinyl)methanol; (5-Chloropyridin-2-yl)methanol; 5-Chloro-2-(hydroxymethyl)pyridine

Database IDs

• CAS Number: 209526-98-7
• MDL Number: MFCD10000856
• PubChem SID: 162048378
• PubChem CID: 20537893

CALCULATED PROPERTIES

• Acid pKa: 14.188722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6727816
• LogD (pH = 7.4): 0.67372805
• Log P: 0.6737402
• Molar Refractivity: 34.9996 cm^3
• Polarizability: 13.800566 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%