5-amino-2-bromobenzonitrile

• ChemBase ID: 67508
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: C(#N)c1c(ccc(c1)N)Br
• Canonical SMILES: N#Cc1cc(N)ccc1Br
• InChI: InChI=1S/C7H5BrN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
• InChIKey: VAWTVSTXVGCVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-bromobenzonitrile
• IUPAC Traditional name: 5-amino-2-bromobenzonitrile
• Synonyms: 5-Amino-2-bromobenzonitrile; 4-Bromo-3-cyanoaniline; 5-Amino-2-bromobenzonitrile 98%

Database IDs

• CAS Number: 72115-09-4
• MDL Number: MFCD00234259
• PubChem SID: 162033243
• PubChem CID: 817208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7689263
• LogD (pH = 7.4): 1.7691656
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.13726 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97°C

Safety Information

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

Product Information

• Purity: 95+%