1-cyano-N-phenylmethanecarbohydrazonoyl cyanide

• ChemBase ID: 37002
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: c1cccc(c1)NN=C(C#N)C#N
• Canonical SMILES: N#CC(=NNc1ccccc1)C#N
• InChI: InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,12H
• InChIKey: MENUYOGJCXAFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-phenylmethanecarbohydrazonoyl cyanide
• IUPAC Traditional name: 1-cyano-N-phenylmethanecarbohydrazonoyl cyanide
• Synonyms: (Phenylhydrazono)malononitrile

Database IDs

• CAS Number: 306-18-3
• MDL Number: MFCD00195983
• PubChem SID: 161000309
• PubChem CID: 67541

CALCULATED PROPERTIES

• Acid pKa: 11.047525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5895624
• LogD (pH = 7.4): 2.5894678
• Log P: 2.5895638
• Molar Refractivity: 49.4809 cm^3
• Polarizability: 17.402239 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false