1-cyano-N-[2-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide

• ChemBase ID: 100418
• Molecular Formular: C10H5F3N4O
• Molecular Mass: 254.1681096
• Monoisotopic Mass: 254.04154546
• SMILES: N(c1c(cccc1)OC(F)(F)F)N=C(C#N)C#N
• Canonical SMILES: N#CC(=NNc1ccccc1OC(F)(F)F)C#N
• InChI: InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-4-2-1-3-8(9)17-16-7(5-14)6-15/h1-4,17H
• InChIKey: AROPLGGZOUWHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-[2-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide
• IUPAC Traditional name: 1-cyano-N-[2-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide
• Synonyms: 2-(Trifluoromethoxy)phenylazomalononitrile; 2-{2-[2-(Trifluoromethoxy)phenyl]hydrazono}malononitrile 95+%; 2-{2-[2-(trifluoromethoxy)phenyl]hydrazono}malononitrile

Database IDs

• CAS Number: 7059-93-0
• MDL Number: MFCD00278325
• PubChem SID: 162086948
• PubChem CID: 2781637

CALCULATED PROPERTIES

• Acid pKa: 9.07031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0205607
• LogD (pH = 7.4): 4.011663
• Log P: 4.020675
• Molar Refractivity: 52.5512 cm^3
• Polarizability: 19.501137 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%