4,5-diaminobenzene-1,2-dicarbonitrile

• ChemBase ID: 76694
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: N#Cc1cc(c(cc1C#N)N)N
• Canonical SMILES: N#Cc1cc(N)c(cc1C#N)N
• InChI: InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2
• InChIKey: PCKAZQYWUDIFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diaminobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4,5-diaminobenzene-1,2-dicarbonitrile
• Synonyms: 4,5-Diaminophthalonitrile

Database IDs

• CAS Number: 129365-93-1
• MDL Number: MFCD02376082
• PubChem SID: 162041598
• PubChem CID: 676368

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.02758332
• LogD (pH = 7.4): 0.027586248
• Log P: 0.027586285
• Molar Refractivity: 46.902 cm^3
• Polarizability: 16.275362 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%