2-chloro-3-(chloromethyl)-7-methylquinoline

• ChemBase ID: 236428
• Molecular Formular: C11H9Cl2N
• Molecular Mass: 226.10186
• Monoisotopic Mass: 225.01120465
• SMILES: n1c(c(cc2c1cc(cc2)C)CCl)Cl
• Canonical SMILES: ClCc1cc2ccc(cc2nc1Cl)C
• InChI: InChI=1S/C11H9Cl2N/c1-7-2-3-8-5-9(6-12)11(13)14-10(8)4-7/h2-5H,6H2,1H3
• InChIKey: LWRDXXNOYQZAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-7-methylquinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-7-methylquinoline
• Synonyms: 2-chloro-3-(chloromethyl)-7-methylquinoline

Database IDs

• CAS Number: 521915-96-8
• MDL Number: MFCD03426605
• PubChem SID: 164292338
• PubChem CID: 820250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0557795
• LogD (pH = 7.4): 4.0557857
• Log P: 4.0557857
• Molar Refractivity: 60.7535 cm^3
• Polarizability: 24.284931 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.887

Product Information

• Purity: 95%; 98%