3-amino-5-bromobenzonitrile

• ChemBase ID: 67446
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: C(#N)c1cc(cc(c1)N)Br
• Canonical SMILES: N#Cc1cc(N)cc(c1)Br
• InChI: InChI=1S/C7H5BrN2/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,10H2
• InChIKey: HPIFDUDZTLRWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromobenzonitrile
• IUPAC Traditional name: 3-amino-5-bromobenzonitrile
• Synonyms: 5-Amino-3-bromobenzonitrile; 3-Bromo-5-cyanoaniline; 3-Amino-5-bromobenzonitrile

Database IDs

• CAS Number: 49674-16-0
• MDL Number: MFCD11109874
• PubChem SID: 162033181
• PubChem CID: 53406961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7690415
• LogD (pH = 7.4): 1.7691671
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.133493 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C

Safety Information

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

Product Information

• Purity: 95+%; 97%