2-chloroquinolin-4-ol

• ChemBase ID: 68492
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: n1c(cc(c2ccccc12)O)Cl
• Canonical SMILES: Clc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C9H6ClNO/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H,11,12)
• InChIKey: ZGFLMSYIISDCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinolin-4-ol
• IUPAC Traditional name: 2-chloroquinolin-4-ol
• Synonyms: 2-Chloroquinolin-4-ol; 2-Chloro-4-hydroxyquinoline

Database IDs

• CAS Number: 771555-21-6
• MDL Number: MFCD08705676
• PubChem SID: 162034223
• PubChem CID: 18353664

CALCULATED PROPERTIES

• Acid pKa: 9.463535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6515098
• LogD (pH = 7.4): 2.6478894
• Log P: 2.651557
• Molar Refractivity: 47.8263 cm^3
• Polarizability: 19.47301 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%