2-chloro-3-ethylquinoline

• ChemBase ID: 62432
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: n1c(c(cc2c1cccc2)CC)Cl
• Canonical SMILES: CCc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C11H10ClN/c1-2-8-7-9-5-3-4-6-10(9)13-11(8)12/h3-7H,2H2,1H3
• InChIKey: YODDHGXTAMHZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-ethylquinoline
• IUPAC Traditional name: 2-chloro-3-ethylquinoline
• Synonyms: 2-Chloro-3-ethyl-quinoline

Database IDs

• MDL Number: MFCD02684198
• PubChem SID: 162028171
• PubChem CID: 1084819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.913101
• LogD (pH = 7.4): 3.9131122
• Log P: 3.9131124
• Molar Refractivity: 55.4876 cm^3
• Polarizability: 22.505964 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false