6-ethylquinoline

• ChemBase ID: 10723
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: c1(ccc2c(c1)cccn2)CC
• Canonical SMILES: CCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C11H11N/c1-2-9-5-6-11-10(8-9)4-3-7-12-11/h3-8H,2H2,1H3
• InChIKey: VDOYSQQOKJDYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylquinoline
• IUPAC Traditional name: 6-ethylquinoline
• Synonyms: 6-Ethylquinoline

Database IDs

• CAS Number: 19655-60-8
• MDL Number: MFCD03452797
• PubChem SID: 160974030
• PubChem CID: 588456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0324237
• LogD (pH = 7.4): 3.0881271
• Log P: 3.0888906
• Molar Refractivity: 49.6215 cm^3
• Polarizability: 20.686771 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135°C/ 14mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%