2-(3-bromo-5-fluorophenyl)acetonitrile

• ChemBase ID: 100609
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: Brc1cc(cc(c1)CC#N)F
• Canonical SMILES: N#CCc1cc(F)cc(c1)Br
• InChI: InChI=1S/C8H5BrFN/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
• InChIKey: FSKMLBLIAOVQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-5-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-bromo-5-fluorophenyl)acetonitrile
• Synonyms: 3-Bromo-5-fluorophenylacetonitrile 98%

Database IDs

• MDL Number: MFCD09258960
• PubChem SID: 162087447
• PubChem CID: 23509635

CALCULATED PROPERTIES

• Acid pKa: 13.052872
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5803976
• LogD (pH = 7.4): 2.5803967
• Log P: 2.5803976
• Molar Refractivity: 44.1841 cm^3
• Polarizability: 16.474573 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful