2-amino-4-bromobenzonitrile

• ChemBase ID: 61409
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: C(#N)c1c(cc(cc1)Br)N
• Canonical SMILES: N#Cc1ccc(cc1N)Br
• InChI: InChI=1S/C7H5BrN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
• InChIKey: PWJBXJQMHYIRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromobenzonitrile
• IUPAC Traditional name: 2-amino-4-bromobenzonitrile
• Synonyms: 2-Amino-4-bromobenzonitrile; 5-Bromo-2-cyanoaniline; 4-Bromoanthranilonitrile

Database IDs

• CAS Number: 304858-65-9
• MDL Number: MFCD08752638
• PubChem SID: 162027150
• PubChem CID: 9920636

CALCULATED PROPERTIES

• Acid pKa: 19.57698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7691122
• LogD (pH = 7.4): 1.769168
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.13421 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-163°C

Safety Information

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

Product Information

• Purity: 98%