1-cyano-N-(3,5-dichlorophenyl)methanecarbohydrazonoyl cyanide

• ChemBase ID: 73993
• Molecular Formular: C9H4Cl2N4
• Molecular Mass: 239.06086
• Monoisotopic Mass: 237.98130151
• SMILES: Clc1cc(cc(c1)Cl)NN=C(C#N)C#N
• Canonical SMILES: N#CC(=NNc1cc(Cl)cc(c1)Cl)C#N
• InChI: InChI=1S/C9H4Cl2N4/c10-6-1-7(11)3-8(2-6)14-15-9(4-12)5-13/h1-3,14H
• InChIKey: PMBDYEGXPRAQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-(3,5-dichlorophenyl)methanecarbohydrazonoyl cyanide
• IUPAC Traditional name: 1-cyano-N-(3,5-dichlorophenyl)methanecarbohydrazonoyl cyanide
• Synonyms: [2-(3,5-Dichlorophenyl)hydrazinylidene]propane-1,3-dinitrile; 2-[(3,5-Dichlorophenyl)hydrazono]malononitrile 95%

Database IDs

• CAS Number: 3780-83-4
• MDL Number: MFCD00278314
• PubChem SID: 162038912
• PubChem CID: 2736049

CALCULATED PROPERTIES

• Acid pKa: 10.145441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7976434
• LogD (pH = 7.4): 3.7968874
• Log P: 3.7976532
• Molar Refractivity: 59.0905 cm^3
• Polarizability: 21.26065 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C

Safety Information

• Storage Warning: Irritant