3-(chloromethyl)quinoline

• ChemBase ID: 282524
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: n1c2c(cc(c1)CCl)cccc2
• Canonical SMILES: ClCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H8ClN/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H,6H2
• InChIKey: DSOGFOBIDOVCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)quinoline
• IUPAC Traditional name: 3-(chloromethyl)quinoline
• Synonyms: 3-(chloromethyl)quinoline; 3-CHLOROMETHYL-QUINOLINE

Database IDs

• CAS Number: 104325-51-1
• MDL Number: MFCD03412551
• PubChem SID: 180668055
• PubChem CID: 10866893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6987538
• LogD (pH = 7.4): 2.7178924
• Log P: 2.7181425
• Molar Refractivity: 49.8462 cm^3
• Polarizability: 20.623579 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%; 98%