2-(3-bromo-4-fluorophenyl)acetonitrile

• ChemBase ID: 100795
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#CCc1cc(c(cc1)F)Br
• Canonical SMILES: N#CCc1ccc(c(c1)Br)F
• InChI: InChI=1S/C8H5BrFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
• InChIKey: ORKCKZRBHXMWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-bromo-4-fluorophenyl)acetonitrile
• Synonyms: 3-Bromo-4-fluorobenzyl cyanide; 3-Bromo-4-fluorophenylacetonitrile; 2-(3-bromo-4-fluorophenyl)acetonitrile

Database IDs

• CAS Number: 501420-63-9
• MDL Number: MFCD08458154
• PubChem SID: 162086960
• PubChem CID: 20113897

CALCULATED PROPERTIES

• Acid pKa: 13.512682
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5803976
• LogD (pH = 7.4): 2.5803971
• Log P: 2.5803976
• Molar Refractivity: 44.1841 cm^3
• Polarizability: 16.480978 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.57

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%