2-amino-4-nitrobenzonitrile

• ChemBase ID: 66342
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: C(#N)c1c(cc(cc1)[N+](=O)[O-])N
• Canonical SMILES: N#Cc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,9H2
• InChIKey: WLKYODIBWNIWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-nitrobenzonitrile
• IUPAC Traditional name: 2-amino-4-nitrobenzonitrile
• Synonyms: 2-Cyano-5-nitroaniline; 3-Amino-4-cyanonitrobenzene; 2-Amino-4-nitrobenzonitrile 95%; 2-Amino-4-nitrobenzonitrile

Database IDs

• CAS Number: 87376-25-8
• MDL Number: MFCD04117876
• PubChem SID: 162032080
• PubChem CID: 11147897

CALCULATED PROPERTIES

• Acid pKa: 17.253359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9403989
• LogD (pH = 7.4): 0.94040024
• Log P: 0.94040024
• Molar Refractivity: 42.8005 cm^3
• Polarizability: 15.223355 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%