2-chloro-3-(chloromethyl)-6,7-dimethylquinoline

• ChemBase ID: 116550
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: n1c(c(cc2c1cc(c(c2)C)C)CCl)Cl
• Canonical SMILES: ClCc1cc2cc(C)c(cc2nc1Cl)C
• InChI: InChI=1S/C12H11Cl2N/c1-7-3-9-5-10(6-13)12(14)15-11(9)4-8(7)2/h3-5H,6H2,1-2H3
• InChIKey: CCUOWAKNYKHISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-6,7-dimethylquinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-6,7-dimethylquinoline
• Synonyms: 2-chloro-3-(chloromethyl)-6,7-dimethylquinoline; 2-CHLORO-3-CHLOROMETHYL-6,7-DIMETHYLQUINOLINE

Database IDs

• CAS Number: 182052-67-1
• MDL Number: MFCD09787653
• PubChem SID: 162101575
• PubChem CID: 17039788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.569198
• LogD (pH = 7.4): 4.569207
• Log P: 4.569207
• Molar Refractivity: 65.7947 cm^3
• Polarizability: 26.046995 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.534

Product Information

• Purity: 95+%; 98%