2-amino-3-bromobenzonitrile

• ChemBase ID: 78123
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: N#Cc1c(c(ccc1)Br)N
• Canonical SMILES: N#Cc1cccc(c1N)Br
• InChI: InChI=1S/C7H5BrN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
• InChIKey: RTIWACSVMFUEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114344-60-4
• MDL Number: MFCD05670539
• PubChem SID: 162042944
• PubChem CID: 4564338

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7691684
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.138865 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.820538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7691414

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%