2-(chloromethyl)quinoline-4-carbonitrile

• ChemBase ID: 814177
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c1cc2c(cc1)c(cc(n2)CCl)C#N
• Canonical SMILES: N#Cc1cc(CCl)nc2c1cccc2
• InChI: InChI=1S/C11H7ClN2/c12-6-9-5-8(7-13)10-3-1-2-4-11(10)14-9/h1-5H,6H2
• InChIKey: DNSFBLLIBGWFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)quinoline-4-carbonitrile
• IUPAC Traditional name: 2-(chloromethyl)quinoline-4-carbonitrile
• Synonyms: 2-(chloromethyl)quinoline-4-carbonitrile

Database IDs

• CAS Number: 1196152-05-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6557102
• LogD (pH = 7.4): 2.6557107
• Log P: 2.6557107
• Molar Refractivity: 55.0456 cm^3
• Polarizability: 22.438377 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%