N'-(phenylamino)-N-(phenylimino)benzenecarboximidamide

• ChemBase ID: 155942
• Molecular Formular: C19H16N4
• Molecular Mass: 300.35714
• Monoisotopic Mass: 300.13749653
• SMILES: c1ccc(cc1)/C(=N\Nc1ccccc1)/N=N/c1ccccc1
• Canonical SMILES: c1ccc(cc1)N/N=C(\c1ccccc1)/N=N/c1ccccc1
• InChI: InChI=1S/C19H16N4/c1-4-10-16(11-5-1)19(22-20-17-12-6-2-7-13-17)23-21-18-14-8-3-9-15-18/h1-15,20H
• InChIKey: BEIHVSJTPTXQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(phenylamino)-N-(phenylimino)benzenecarboximidamide
• IUPAC Traditional name: N'-(phenylamino)-N-(phenylimino)benzenecarboximidamide
• Synonyms: TTC formazan; 1,3,5-Triphenyltetrazolium formazan

Database IDs

• CAS Number: 531-52-2
• EC Number: 208-509-1
• MDL Number: MFCD00020647
• Beilstein Number: 753057
• PubChem SID: 24889808; 162250080
• PubChem CID: 5463277

CALCULATED PROPERTIES

• Acid pKa: 13.492491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.259352
• LogD (pH = 7.4): 5.5621047
• Log P: 5.6354594
• Molar Refractivity: 95.6626 cm^3
• Polarizability: 34.899788 Å^3
• Polar Surface Area: 49.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: dioxane: soluble50 mg/mL, clear

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥90% (UV)
• Empirical Formula (Hill Notation): C19H16N4

DETAILS

Sigma Aldrich - 93145

Other Notes
Review: Tetrazolium salts and formazans1