7,8-dichloro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 240704
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: c12NC(=O)CCc2ccc(c1Cl)Cl
• Canonical SMILES: O=C1CCc2c(N1)c(Cl)c(cc2)Cl
• InChI: InChI=1S/C9H7Cl2NO/c10-6-3-1-5-2-4-7(13)12-9(5)8(6)11/h1,3H,2,4H2,(H,12,13)
• InChIKey: SVKCLUNCNNDCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dichloro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7,8-dichloro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7,8-dichloro-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD22565861
• PubChem SID: 164296614
• PubChem CID: 71756613

CALCULATED PROPERTIES

• Acid pKa: 12.3997755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.724708
• LogD (pH = 7.4): 2.724704
• Log P: 2.7247083
• Molar Refractivity: 53.7955 cm^3
• Polarizability: 20.164633 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%