2-(2,4-dibromo-6-fluorophenyl)acetonitrile

• ChemBase ID: 166966
• Molecular Formular: C8H4Br2FN
• Molecular Mass: 292.9304632
• Monoisotopic Mass: 290.86945135
• SMILES: c1c(cc(c(c1Br)CC#N)F)Br
• Canonical SMILES: N#CCc1c(F)cc(cc1Br)Br
• InChI: InChI=1S/C8H4Br2FN/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
• InChIKey: NHMWCEOJLLMZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dibromo-6-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,4-dibromo-6-fluorophenyl)acetonitrile
• Synonyms: 2,4-Dibromo-6-fluorobenzeneacetonitrile; (2,4-Dibromo-6-fluorophenyl)acetonitrile; 2,4-Dibromo-6-fluorobenzyl Cyanide; 2,4-Dibromo-6-fluorophenylacetonitrile

Database IDs

• CAS Number: 497181-24-5
• PubChem SID: 162261099
• PubChem CID: 2773983

CALCULATED PROPERTIES

• Acid pKa: 11.287697
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3491495
• LogD (pH = 7.4): 3.349094
• Log P: 3.3491502
• Molar Refractivity: 51.8069 cm^3
• Polarizability: 19.617847 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D425380

A tri-halogenated phenylacetonitrile derivative.