(4-chloropyridin-2-yl)methanol

• ChemBase ID: 21390
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: n1c(cc(cc1)Cl)CO
• Canonical SMILES: OCc1cc(Cl)ccn1
• InChI: InChI=1S/C6H6ClNO/c7-5-1-2-8-6(3-5)4-9/h1-3,9H,4H2
• InChIKey: UEAIOHHGRGSGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyridin-2-yl)methanol
• IUPAC Traditional name: (4-chloropyridin-2-yl)methanol
• Synonyms: (4-Chloro-pyridin-2-yl)-methanol; (4-chloropyridin-2-yl)methanol; (4-Chloropyridine-2-yl)methanol; (4-Chloropyridin-2-yl)methanol; 4-Chloro-2-(hydroxymethyl)pyridine 97%; (4-Chloro-2-pyridinyl)methanol; (4-Chloro-pyridin-2-yl)-methanol

Database IDs

• CAS Number: 63071-10-3
• MDL Number: MFCD07437885
• PubChem SID: 160984697
• PubChem CID: 2763167

CALCULATED PROPERTIES

• Acid pKa: 14.099216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66850245
• LogD (pH = 7.4): 0.67367375
• Log P: 0.6737402
• Molar Refractivity: 34.9996 cm^3
• Polarizability: 13.789259 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 38-40°C; 49-51°C
• Hydrophobicity(logP): 0.854

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6ClNO

DETAILS

Sigma Aldrich - ADE000344

Other Notes
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