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

• ChemBase ID: 260802
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N1c2c(cc(cc2)Cl)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C9H8ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
• InChIKey: QKDOVTGWTBEYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-chloro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-chloro-1,2,3,4-tetrahydroquinolin-2-one; 6-Chloro-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 19358-40-8
• MDL Number: MFCD09833202
• PubChem SID: 164316712
• PubChem CID: 11240825

CALCULATED PROPERTIES

• Acid pKa: 13.829723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1206636
• LogD (pH = 7.4): 2.1206634
• Log P: 2.1206636
• Molar Refractivity: 48.9907 cm^3
• Polarizability: 18.194794 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%; 95+%