2-(3-chloropyridin-4-yl)propan-2-ol

• ChemBase ID: 291193
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: CC(O)(c1c(Cl)cncc1)C
• Canonical SMILES: Clc1cnccc1C(O)(C)C
• InChI: InChI=1S/C8H10ClNO/c1-8(2,11)6-3-4-10-5-7(6)9/h3-5,11H,1-2H3
• InChIKey: GJJYWHIVFFPTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropyridin-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(3-chloropyridin-4-yl)propan-2-ol
• Synonyms: 2-(3-Chloropyridin-4-yl)propan-2-ol

Database IDs

• CAS Number: 77332-83-3
• MDL Number: MFCD19690066
• PubChem SID: 180676724
• PubChem CID: 12602204

CALCULATED PROPERTIES

• Acid pKa: 14.251259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.287465
• LogD (pH = 7.4): 1.2893952
• Log P: 1.28942
• Molar Refractivity: 44.5788 cm^3
• Polarizability: 17.467165 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%