2-(5-chloroquinolin-8-yl)acetonitrile

• ChemBase ID: 274027
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c12c(nccc2)c(ccc1Cl)CC#N
• Canonical SMILES: N#CCc1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C11H7ClN2/c12-10-4-3-8(5-6-13)11-9(10)2-1-7-14-11/h1-4,7H,5H2
• InChIKey: PTDNAOURFVQYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloroquinolin-8-yl)acetonitrile
• IUPAC Traditional name: 2-(5-chloroquinolin-8-yl)acetonitrile
• Synonyms: 2-(5-chloroquinolin-8-yl)acetonitrile

Database IDs

• MDL Number: MFCD18838716
• PubChem SID: 164329937
• PubChem CID: 54593007

CALCULATED PROPERTIES

• Acid pKa: 12.317086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4276192
• LogD (pH = 7.4): 2.4305987
• Log P: 2.4306424
• Molar Refractivity: 55.071 cm^3
• Polarizability: 22.339743 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%