2-[(E)-2-phenyldiazen-1-yl]propanedinitrile

• ChemBase ID: 161217
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: c1cccc(c1)/N=N/C(C#N)C#N
• Canonical SMILES: N#CC(/N=N/c1ccccc1)C#N
• InChI: InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H/b13-12+
• InChIKey: KLMBASWITNCMTF-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-phenyldiazen-1-yl]propanedinitrile
• IUPAC Traditional name: 2-[(E)-2-phenyldiazen-1-yl]propanedinitrile
• Synonyms: 2-(2-Phenyldiazenyl)propanedinitrile; (Phenylazo)malonitrile; (Phenylazo)malononitrile; NSC 263832; Benzeneazomalononitrile

Database IDs

• CAS Number: 6017-21-6
• PubChem SID: 162255352
• PubChem CID: 22347

CALCULATED PROPERTIES

• Acid pKa: 3.5036728
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06261015
• LogD (pH = 7.4): -0.8966278
• Log P: 1.8754905
• Molar Refractivity: 48.6085 cm^3
• Polarizability: 17.216007 Å^3
• Polar Surface Area: 72.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: >130°C (dec)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere