4-bromobenzene-1,2-dicarbonitrile

• ChemBase ID: 294464
• Molecular Formular: C8H3BrN2
• Molecular Mass: 207.02682
• Monoisotopic Mass: 205.94796011
• SMILES: N#Cc1ccc(Br)cc1C#N
• Canonical SMILES: N#Cc1cc(Br)ccc1C#N
• InChI: InChI=1S/C8H3BrN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H
• InChIKey: ARAONWRSVQOHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-bromobenzene-1,2-dicarbonitrile
• Synonyms: 4-Bromophthalonitrile

Database IDs

• CAS Number: 70484-01-4
• PubChem SID: 180679995
• PubChem CID: 11356223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4541907
• LogD (pH = 7.4): 2.4541907
• Log P: 2.4541907
• Molar Refractivity: 45.124 cm^3
• Polarizability: 16.830435 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%