2-(2-bromo-5-fluorophenyl)acetonitrile

• ChemBase ID: 99752
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: Brc1c(cc(cc1)F)CC#N
• Canonical SMILES: Fc1cc(CC#N)c(cc1)Br
• InChI: InChI=1S/C8H5BrFN/c9-8-2-1-7(10)5-6(8)3-4-11/h1-2,5H,3H2
• InChIKey: KTNJFIQOVKEQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-5-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-5-fluorophenyl)acetonitrile
• Synonyms: 2-Bromo-5-fluorobenzyl cyanide; 2-Bromo-5-fluorophenylacetonitrile 99%

Database IDs

• CAS Number: 886761-96-2
• MDL Number: MFCD03094439
• PubChem SID: 162086002
• PubChem CID: 2773928

CALCULATED PROPERTIES

• Acid pKa: 12.607438
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5803976
• LogD (pH = 7.4): 2.5803947
• Log P: 2.5803976
• Molar Refractivity: 44.1841 cm^3
• Polarizability: 16.475115 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive