4-chloro-2-ethylquinoline

• ChemBase ID: 242438
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: n1c2c(c(cc1CC)Cl)cccc2
• Canonical SMILES: CCc1cc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C11H10ClN/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8/h3-7H,2H2,1H3
• InChIKey: BIEBJJPKQITPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethylquinoline
• IUPAC Traditional name: 4-chloro-2-ethylquinoline
• Synonyms: 4-chloro-2-ethylquinoline

Database IDs

• MDL Number: MFCD12114933
• PubChem SID: 164298348
• PubChem CID: 18954784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5557842
• LogD (pH = 7.4): 3.56671
• Log P: 3.5668511
• Molar Refractivity: 54.0025 cm^3
• Polarizability: 22.453135 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.854

Product Information

• Purity: 95%