1-(2-chloropyridin-3-yl)ethan-1-ol

• ChemBase ID: 65729
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1cnc(c(c1)C(O)C)Cl
• Canonical SMILES: CC(c1cccnc1Cl)O
• InChI: InChI=1S/C7H8ClNO/c1-5(10)6-3-2-4-9-7(6)8/h2-5,10H,1H3
• InChIKey: FVMGQROBOUHKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)ethanol
• Synonyms: 1-(2-Chloropyridin-3-yl)ethanol

Database IDs

• CAS Number: 131674-39-0
• MDL Number: MFCD16037360
• PubChem SID: 162031468
• PubChem CID: 14691917

CALCULATED PROPERTIES

• Acid pKa: 14.311535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2290115
• LogD (pH = 7.4): 1.2290204
• Log P: 1.2290205
• Molar Refractivity: 41.0019 cm^3
• Polarizability: 15.680565 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%