7-chloro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 70627
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N1C(=O)CCc2ccc(cc12)Cl
• Canonical SMILES: Clc1cc2NC(=O)CCc2cc1
• InChI: InChI=1S/C9H8ClNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1,3,5H,2,4H2,(H,11,12)
• InChIKey: HBKUREOLTIMYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-Chloro-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 14548-50-6
• MDL Number: MFCD09033162
• PubChem SID: 162036342
• PubChem CID: 13690766

CALCULATED PROPERTIES

• Acid pKa: 13.587854
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1206636
• LogD (pH = 7.4): 2.1206632
• Log P: 2.1206636
• Molar Refractivity: 48.9907 cm^3
• Polarizability: 18.198551 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%