(2-chloropyridin-3-yl)methanol

• ChemBase ID: 40788
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(c(CO)cccn1)Cl
• Canonical SMILES: OCc1cccnc1Cl
• InChI: InChI=1S/C6H6ClNO/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2
• InChIKey: HMPDWSBKPCOQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyridin-3-yl)methanol
• IUPAC Traditional name: (2-chloropyridin-3-yl)methanol
• Synonyms: (2-Chloropyridin-3-yl)methanol; 2-Chloro-3-(hydroxymethyl)pyridine 97%; 2-Chloro-3-pyridinylmethanol; (2-chloropyridin-3-yl)methanol; (2-Chloro-3-pyridinyl)methanol

Database IDs

• CAS Number: 42330-59-6
• MDL Number: MFCD01935961
• PubChem SID: 162045551
• PubChem CID: 2763647

CALCULATED PROPERTIES

• Acid pKa: 14.416878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81243616
• LogD (pH = 7.4): 0.81244534
• Log P: 0.81244546
• Molar Refractivity: 36.5831 cm^3
• Polarizability: 13.85013 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-55°C; 61 - 63°C; 62 - 64 °C; 62-64°C
• Hydrophobicity(logP): 0.854

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%