2-(6-bromoquinolin-8-yl)acetonitrile

• ChemBase ID: 274022
• Molecular Formular: C11H7BrN2
• Molecular Mass: 247.09068
• Monoisotopic Mass: 245.97926023
• SMILES: c12c(cc(cc1cccn2)Br)CC#N
• Canonical SMILES: N#CCc1cc(Br)cc2c1nccc2
• InChI: InChI=1S/C11H7BrN2/c12-10-6-8-2-1-5-14-11(8)9(7-10)3-4-13/h1-2,5-7H,3H2
• InChIKey: UCGFHCARBVGRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromoquinolin-8-yl)acetonitrile
• IUPAC Traditional name: 2-(6-bromoquinolin-8-yl)acetonitrile
• Synonyms: 2-(6-bromoquinolin-8-yl)acetonitrile

Database IDs

• MDL Number: MFCD18838713
• PubChem SID: 164329932
• PubChem CID: 54593004

CALCULATED PROPERTIES

• Acid pKa: 12.197492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5932353
• LogD (pH = 7.4): 2.5953166
• Log P: 2.5953503
• Molar Refractivity: 57.889 cm^3
• Polarizability: 23.149277 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%