1-cyano-N'-[(3,5-dichloro-2-hydroxyphenyl)amino]-N-[(3,5-dichloro-2-hydroxyphenyl)imino]methanimidamide

• ChemBase ID: 78036
• Molecular Formular: C14H7Cl4N5O2
• Molecular Mass: 419.04968
• Monoisotopic Mass: 416.93538521
• SMILES: N(=N\C(=N\Nc1cc(cc(c1O)Cl)Cl)\C#N)/c1cc(cc(c1O)Cl)Cl
• Canonical SMILES: N#C/C(=N\Nc1cc(Cl)cc(c1O)Cl)/N=N/c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C14H7Cl4N5O2/c15-6-1-8(17)13(24)10(3-6)20-22-12(5-19)23-21-11-4-7(16)2-9(18)14(11)25/h1-4,20,24-25H
• InChIKey: JIVDOFLPGFPRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N'-[(3,5-dichloro-2-hydroxyphenyl)amino]-N-[(3,5-dichloro-2-hydroxyphenyl)imino]methanimidamide
• IUPAC Traditional name: 1-cyano-N'-[(3,5-dichloro-2-hydroxyphenyl)amino]-N-[(3,5-dichloro-2-hydroxyphenyl)imino]methanimidamide
• Synonyms: [(3,5-Dichloro-2-hydroxyphenyl)diazenyl][2-(3,5-dichloro-2-hydroxyphenyl)hydrazinylidene]acetonitrile; 1,5-Bis(3,5-dichloro-2-hydroxyphenyl)formazan-3-carbonitrile

Database IDs

• CAS Number: 114592-65-3
• PubChem SID: 162042871
• PubChem CID: 14970469

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0455947
• Log P: 5.774543
• Molar Refractivity: 98.9473 cm^3
• Polarizability: 36.025486 Å^3
• Polar Surface Area: 113.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 5.349175
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.3855596

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful