8-chloro-2-(chloromethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 308094
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c12c(c(=O)cc([nH]1)CCl)cccc2Cl
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C10H7Cl2NO/c11-5-6-4-9(14)7-2-1-3-8(12)10(7)13-6/h1-4H,5H2,(H,13,14)
• InChIKey: UUWGPBTYHBXUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(chloromethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-chloro-2-(chloromethyl)-1H-quinolin-4-one
• Synonyms: 8-chloro-2-(chloromethyl)-4(1H)-quinolinone

Database IDs

• CAS Number: 946692-43-9
• MDL Number: MFCD11053915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0636754
• LogD (pH = 7.4): 3.0594797
• Log P: 3.0637293
• Molar Refractivity: 60.2373 cm^3
• Polarizability: 21.651056 Å^3
• Polar Surface Area: 29.1 Å^2