2-(2-chloroquinolin-3-yl)acetonitrile

• ChemBase ID: 257272
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: n1c(c(cc2c1cccc2)CC#N)Cl
• Canonical SMILES: N#CCc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C11H7ClN2/c12-11-9(5-6-13)7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
• InChIKey: KEEDGMFXMMMZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroquinolin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(2-chloroquinolin-3-yl)acetonitrile
• Synonyms: (2-chloroquinolin-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD09895738
• PubChem SID: 164313182
• PubChem CID: 608731

CALCULATED PROPERTIES

• Acid pKa: 11.871341
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6508167
• LogD (pH = 7.4): 2.6508048
• Log P: 2.6508195
• Molar Refractivity: 56.1323 cm^3
• Polarizability: 22.398281 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%