3-chloro-5,6,7,8-tetrahydroquinolin-8-one

• ChemBase ID: 813938
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C1C(=O)c2c(CC1)cc(cn2)Cl
• Canonical SMILES: Clc1cc2CCCC(=O)c2nc1
• InChI: InChI=1S/C9H8ClNO/c10-7-4-6-2-1-3-8(12)9(6)11-5-7/h4-5H,1-3H2
• InChIKey: NSCNHFNLONVWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6,7,8-tetrahydroquinolin-8-one
• IUPAC Traditional name: 3-chloro-6,7-dihydro-5H-quinolin-8-one
• Synonyms: 3-chloro-6,7-dihydroquinolin-8(5H)-one

Database IDs

• CAS Number: 1196151-83-3

CALCULATED PROPERTIES

• Acid pKa: 15.558489
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0533414
• LogD (pH = 7.4): 2.053347
• Log P: 2.0533473
• Molar Refractivity: 46.6026 cm^3
• Polarizability: 18.028942 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%