3-(4-chloropyridin-3-yl)prop-2-yn-1-ol

• ChemBase ID: 50537
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c1cncc(c1Cl)C#CCO
• Canonical SMILES: OCC#Cc1cnccc1Cl
• InChI: InChI=1S/C8H6ClNO/c9-8-3-4-10-6-7(8)2-1-5-11/h3-4,6,11H,5H2
• InChIKey: MBJUURQWRLDNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloropyridin-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-chloropyridin-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(4-Chloropyridin-3-yl)prop-2-yn-1-ol; 3-(4-Chloropyridin-3-yl)prop-2-yn-1-ol

Database IDs

• CAS Number: 1203499-62-0
• MDL Number: MFCD13176636
• PubChem SID: 162055300
• PubChem CID: 46318094

CALCULATED PROPERTIES

• Acid pKa: 14.044888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0637311
• LogD (pH = 7.4): 1.0660821
• Log P: 1.0661123
• Molar Refractivity: 41.1537 cm^3
• Polarizability: 16.372282 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6ClNO

DETAILS

Sigma Aldrich - ADE000722

Other Notes
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