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

• ChemBase ID: 257961
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#CCc1c(ccc(c1)Br)F
• Canonical SMILES: Fc1ccc(cc1CC#N)Br
• InChI: InChI=1S/C8H5BrFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
• InChIKey: CVMIQENCTVIYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(5-bromo-2-fluorophenyl)acetonitrile
• Synonyms: (5-bromo-2-fluorophenyl)acetonitrile; 2-(5-Bromo-2-fluorophenyl)acetonitrile

Database IDs

• CAS Number: 305800-60-6
• MDL Number: MFCD09804785
• PubChem SID: 164313871
• PubChem CID: 23509631

CALCULATED PROPERTIES

• Acid pKa: 11.962867
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5803974
• LogD (pH = 7.4): 2.5803857
• Log P: 2.5803976
• Molar Refractivity: 44.1841 cm^3
• Polarizability: 16.474272 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.57

Product Information

• Purity: 95%; 95+%; 98%