2-chloro-3-(2-chloroethyl)quinoline

• ChemBase ID: 306970
• Molecular Formular: C11H9Cl2N
• Molecular Mass: 226.10186
• Monoisotopic Mass: 225.01120465
• SMILES: n1c(c(cc2c1cccc2)CCCl)Cl
• Canonical SMILES: ClCCc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C11H9Cl2N/c12-6-5-9-7-8-3-1-2-4-10(8)14-11(9)13/h1-4,7H,5-6H2
• InChIKey: LLRIWJKFYUSCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)quinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)quinoline
• Synonyms: 2-chloro-3-(2-chloroethyl)quinoline

Database IDs

• CAS Number: 62595-04-4
• MDL Number: MFCD03001423

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8310156
• LogD (pH = 7.4): 3.8310256
• Log P: 3.8310256
• Molar Refractivity: 60.4673 cm^3
• Polarizability: 24.282938 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Product Information

• Purity: 98%