2-chloro-3-(chloromethyl)-7,8-dimethylquinoline

• ChemBase ID: 241951
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: n1c2c(c(ccc2cc(c1Cl)CCl)C)C
• Canonical SMILES: ClCc1cc2ccc(c(c2nc1Cl)C)C
• InChI: InChI=1S/C12H11Cl2N/c1-7-3-4-9-5-10(6-13)12(14)15-11(9)8(7)2/h3-5H,6H2,1-2H3
• InChIKey: WGNBVVFJVKLVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-7,8-dimethylquinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-7,8-dimethylquinoline
• Synonyms: 2-chloro-3-(chloromethyl)-7,8-dimethylquinoline

Database IDs

• CAS Number: 794582-35-7
• MDL Number: MFCD06368066
• PubChem SID: 164297861
• PubChem CID: 2442996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5692005
• LogD (pH = 7.4): 4.569207
• Log P: 4.569207
• Molar Refractivity: 65.7947 cm^3
• Polarizability: 26.047997 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.336

Product Information

• Purity: 95%; 98%