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

• ChemBase ID: 308021
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(=O)cc([nH]c2c1cccc2)CCl
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C10H8ClNO/c11-6-7-5-10(13)8-3-1-2-4-9(8)12-7/h1-5H,6H2,(H,12,13)
• InChIKey: ZAAZQGYLHKHVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 946712-03-4
• MDL Number: MFCD11053903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4596744
• LogD (pH = 7.4): 2.4588833
• Log P: 2.4596846
• Molar Refractivity: 55.4325 cm^3
• Polarizability: 19.736023 Å^3
• Polar Surface Area: 29.1 Å^2