2-(3,5-dibromo-2-fluorophenyl)acetonitrile

• ChemBase ID: 93410
• Molecular Formular: C8H4Br2FN
• Molecular Mass: 292.9304632
• Monoisotopic Mass: 290.86945135
• SMILES: Fc1c(cc(cc1Br)Br)CC#N
• Canonical SMILES: N#CCc1cc(Br)cc(c1F)Br
• InChI: InChI=1S/C8H4Br2FN/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2
• InChIKey: JLFRNIRVPQQIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dibromo-2-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dibromo-2-fluorophenyl)acetonitrile
• Synonyms: 3,5-Dibromo-2-fluorophenylacetonitrile

Database IDs

• MDL Number: MFCD03094099
• PubChem SID: 162080095
• PubChem CID: 2773984

CALCULATED PROPERTIES

• Acid pKa: 11.5250635
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3491497
• LogD (pH = 7.4): 3.3491175
• Log P: 3.3491502
• Molar Refractivity: 51.8069 cm^3
• Polarizability: 19.623055 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant