3,4-dinitrosobenzonitrile

• ChemBase ID: 45208
• Molecular Formular: C7H3N3O2
• Molecular Mass: 161.11762
• Monoisotopic Mass: 161.02252635
• SMILES: c1(c(N=O)ccc(C#N)c1)N=O
• Canonical SMILES: O=Nc1cc(C#N)ccc1N=O
• InChI: InChI=1S/C7H3N3O2/c8-4-5-1-2-6(9-11)7(3-5)10-12/h1-3H
• InChIKey: LADGBQYIOVAFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dinitrosobenzonitrile
• IUPAC Traditional name: 3,4-dinitrosobenzonitrile
• Synonyms: 3,4-Dinitrosobenzenecarbonitrile

Database IDs

• MDL Number: MFCD13193098
• PubChem SID: 162049971
• PubChem CID: 45588061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9847581
• LogD (pH = 7.4): 1.9847581
• Log P: 1.9847581
• Molar Refractivity: 42.9264 cm^3
• Polarizability: 14.279875 Å^3
• Polar Surface Area: 82.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%