2-{2-[3,5-bis(trifluoromethyl)phenyl]diazen-1-yl}propanedinitrile

• ChemBase ID: 100345
• Molecular Formular: C11H4F6N4
• Molecular Mass: 306.1666792
• Monoisotopic Mass: 306.03401547
• SMILES: N(=N\C(C#N)C#N)/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CC(/N=N/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
• InChI: InChI=1S/C11H4F6N4/c12-10(13,14)6-1-7(11(15,16)17)3-8(2-6)20-21-9(4-18)5-19/h1-3,9H
• InChIKey: SOMJBPTVPYIDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3,5-bis(trifluoromethyl)phenyl]diazen-1-yl}propanedinitrile
• IUPAC Traditional name: 2-{2-[3,5-bis(trifluoromethyl)phenyl]diazen-1-yl}propanedinitrile
• Synonyms: 3,5-Bis(trifluoromethyl)phenylazomalononitrile; 2-{2-[3,5-Bis(trifluoromethyl)phenyl]hydrazono}malononitrile 95+%

Database IDs

• MDL Number: MFCD00278324
• PubChem SID: 162086947
• PubChem CID: 2773236

CALCULATED PROPERTIES

• Acid pKa: 3.5023668
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6919694
• LogD (pH = 7.4): 0.8589714
• Log P: 3.6311874
• Molar Refractivity: 60.5559 cm^3
• Polarizability: 20.199219 Å^3
• Polar Surface Area: 72.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

Safety Information

• Storage Warning: Irritant