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

• ChemBase ID: 272985
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CCl
• Canonical SMILES: ClCc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H8ClNO/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h1-5H,6H2,(H,12,13)
• InChIKey: KLQZGMXIVAVSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(chloromethyl)-1H-quinolin-2-one
• Synonyms: 3-(chloromethyl)-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD09882385
• PubChem SID: 164328895
• PubChem CID: 13342169

CALCULATED PROPERTIES

• Acid pKa: 13.554445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0665135
• LogD (pH = 7.4): 2.0665133
• Log P: 2.0665135
• Molar Refractivity: 54.462 cm^3
• Polarizability: 19.814407 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%