2-amino-6-bromobenzonitrile

• ChemBase ID: 61410
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: C(#N)c1c(cccc1Br)N
• Canonical SMILES: N#Cc1c(N)cccc1Br
• InChI: InChI=1S/C7H5BrN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
• InChIKey: ZKZYTSGUONPOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromobenzonitrile
• IUPAC Traditional name: 2-amino-6-bromobenzonitrile
• Synonyms: 3-Bromo-2-cyanoaniline; 2-Amino-6-bromobenzonitrile 97%; 2-Amino-6-bromobenzonitrile

Database IDs

• CAS Number: 77326-62-6
• MDL Number: MFCD09834769
• PubChem SID: 162027151
• PubChem CID: 9813038

CALCULATED PROPERTIES

• Acid pKa: 19.735626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7690966
• LogD (pH = 7.4): 1.7691678
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.138422 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-153°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%