2-(2,6-dibromophenyl)acetonitrile

• ChemBase ID: 294650
• Molecular Formular: C8H5Br2N
• Molecular Mass: 274.94
• Monoisotopic Mass: 272.87887317
• SMILES: Brc1cccc(Br)c1CC#N
• Canonical SMILES: N#CCc1c(Br)cccc1Br
• InChI: InChI=1S/C8H5Br2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
• InChIKey: OEJZMMCGURACCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dibromophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,6-dibromophenyl)acetonitrile
• Synonyms: 2-(2,6-Dibromophenyl)acetonitrile

Database IDs

• CAS Number: 67197-53-9
• MDL Number: MFCD12196944
• PubChem SID: 180680181
• PubChem CID: 21850042

CALCULATED PROPERTIES

• Acid pKa: 12.518712
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.206448
• LogD (pH = 7.4): 3.206445
• Log P: 3.2064483
• Molar Refractivity: 51.5905 cm^3
• Polarizability: 19.694798 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%