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

• ChemBase ID: 52798
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1ccc2c(c1)n(c(=O)c(c2)CCl)C
• Canonical SMILES: ClCc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H10ClNO/c1-13-10-5-3-2-4-8(10)6-9(7-12)11(13)14/h2-6H,7H2,1H3
• InChIKey: RRBZYQKQFDGOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(chloromethyl)-1-methylquinolin-2-one
• Synonyms: 3-Chloromethyl-1-methylquinolin-2(1H)-one; 3-(chloromethyl)-1-methylquinolin-2(1H)-one; 3-(chloromethyl)-1-methyl-2(1H)-quinolinone

Database IDs

• CAS Number: 879566-77-5
• MDL Number: MFCD06738242
• PubChem SID: 162057561
• PubChem CID: 4914634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9305795
• LogD (pH = 7.4): 1.9305795
• Log P: 1.9305795
• Molar Refractivity: 57.5779 cm^3
• Polarizability: 21.651468 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%