4-amino-3,5-dibromobenzonitrile

• ChemBase ID: 91507
• Molecular Formular: C7H4Br2N2
• Molecular Mass: 275.92806
• Monoisotopic Mass: 273.87412214
• SMILES: N#Cc1cc(c(c(c1)Br)N)Br
• Canonical SMILES: N#Cc1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C7H4Br2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
• InChIKey: UWIGJWZPRNWPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dibromobenzonitrile
• IUPAC Traditional name: 4-amino-3,5-dibromobenzonitrile
• Synonyms: 4-Cyano-2,6-dibromoaniline; 4-Amino-3,5-dibromobenzonitrile

Database IDs

• CAS Number: 58633-04-8
• MDL Number: MFCD03094688
• PubChem SID: 162078206
• PubChem CID: 2735314

CALCULATED PROPERTIES

• Acid pKa: 16.73944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5379207
• LogD (pH = 7.4): 2.5379212
• Log P: 2.5379212
• Molar Refractivity: 51.7256 cm^3
• Polarizability: 19.232998 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%