3-amino-2-bromobenzonitrile

• ChemBase ID: 294661
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: N#Cc1cccc(N)c1Br
• Canonical SMILES: N#Cc1cccc(c1Br)N
• InChI: InChI=1S/C7H5BrN2/c8-7-5(4-9)2-1-3-6(7)10/h1-3H,10H2
• InChIKey: LZGRGCJYIIGEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-bromobenzonitrile
• IUPAC Traditional name: 3-amino-2-bromobenzonitrile
• Synonyms: 3-Amino-2-bromobenzonitrile

Database IDs

• CAS Number: 1166988-09-5
• MDL Number: MFCD13185832
• PubChem SID: 180680192
• PubChem CID: 60155424

CALCULATED PROPERTIES

• 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: 16.141928 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%