4-amino-2-bromobenzonitrile

• ChemBase ID: 61411
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: C(#N)c1c(cc(cc1)N)Br
• Canonical SMILES: N#Cc1ccc(cc1Br)N
• InChI: InChI=1S/C7H5BrN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
• InChIKey: OSYGPHDNNWRFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromobenzonitrile
• IUPAC Traditional name: 4-amino-2-bromobenzonitrile
• Synonyms: 4-Amino-2-bromobenzonitrile

Database IDs

• CAS Number: 53312-82-6
• MDL Number: MFCD03695814
• PubChem SID: 162027152
• PubChem CID: 824602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7691561
• LogD (pH = 7.4): 1.7691685
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.136477 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%