7-chloro-1,2-dihydroquinolin-2-one

• ChemBase ID: 79054
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: [nH]1c(=O)ccc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)cc2
• InChI: InChI=1S/C9H6ClNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1-5H,(H,11,12)
• InChIKey: SDRJFDTZVULXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-1H-quinolin-2-one
• Synonyms: 7-Chloro-1H-quinolin-2-one; 7-Chloro-2-hydroxyquinoline

Database IDs

• CAS Number: 22614-72-8
• MDL Number: MFCD08460109; MFCD02930637
• PubChem SID: 162043817
• PubChem CID: 344137

CALCULATED PROPERTIES

• Acid pKa: 13.653828
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.201187
• LogD (pH = 7.4): 2.201187
• Log P: 2.2011871
• Molar Refractivity: 50.084 cm^3
• Polarizability: 18.023169 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%