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

• ChemBase ID: 800543
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C1Cc2c(CC1=O)ccc(n2)Cl
• Canonical SMILES: O=C1CCc2c(C1)ccc(n2)Cl
• InChI: InChI=1S/C9H8ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1,4H,2-3,5H2
• InChIKey: JYFVMBKWIUKZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 2-chloro-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 2-CHLORO-7,8-DIHYDROQUINOLIN-6(5H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.877762
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7267448
• LogD (pH = 7.4): 1.7267475
• Log P: 1.7267476
• Molar Refractivity: 47.467 cm^3
• Polarizability: 18.083311 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%