2-(3,5-dibromophenyl)acetonitrile

• ChemBase ID: 179962
• Molecular Formular: C8H5Br2N
• Molecular Mass: 274.94
• Monoisotopic Mass: 272.87887317
• SMILES: C(c1cc(cc(c1)Br)Br)C#N
• Canonical SMILES: N#CCc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C8H5Br2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
• InChIKey: RDFAWEAQRRJHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dibromophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dibromophenyl)acetonitrile
• Synonyms: 3,5-Dibromobenzyl cyanide

Database IDs

• CAS Number: 188347-48-0
• PubChem SID: 164235872
• PubChem CID: 21628558

CALCULATED PROPERTIES

• Acid pKa: 13.413707
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2064483
• LogD (pH = 7.4): 3.2064478
• Log P: 3.2064483
• Molar Refractivity: 51.5905 cm^3
• Polarizability: 19.693369 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true