2-(2-bromo-4-fluorophenyl)acetonitrile

• ChemBase ID: 12362
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: c1c(cc(c(c1)CC#N)Br)F
• Canonical SMILES: N#CCc1ccc(cc1Br)F
• InChI: InChI=1S/C8H5BrFN/c9-8-5-7(10)2-1-6(8)3-4-11/h1-2,5H,3H2
• InChIKey: OITVZXQQQFKXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-4-fluorophenyl)acetonitrile
• Synonyms: 2-Bromo-4-fluorophenylacetonitrile; 2-(2-Bromo-4-fluorophenyl)acetonitrile

Database IDs

• CAS Number: 61150-58-1
• MDL Number: MFCD04115829
• PubChem SID: 160975669
• PubChem CID: 826392

CALCULATED PROPERTIES

• Acid pKa: 13.055935
• 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: 16.475315 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%