3-(phenylamino)-1-(phenylimino)urea

• ChemBase ID: 107308
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: O=C(NNc1ccccc1)/N=N/c1ccccc1
• Canonical SMILES: O=C(/N=N/c1ccccc1)NNc1ccccc1
• InChI: InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)
• InChIKey: ZFWAHZCOKGWUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)-1-(phenylimino)urea; (E)-3-(phenylamino)-1-(phenylimino)urea
• IUPAC Traditional name: 3-(phenylamino)-1-(phenylimino)urea; (E)-3-(phenylamino)-1-(phenylimino)urea
• Synonyms: sym-DIPHENYLCARBAZONE; Diphenylcarbazone; Phenylazoformic acid 2-phenylhydrazide; Phenylazoformic acid 2-phenylhydrazide; Diphenylcarbazone; 苯基富马酸; 二苯基咔唑酮

Database IDs

• CAS Number: 538-62-5
• EC Number: 208-698-0
• MDL Number: MFCD00003024
• Beilstein Number: 959475
• PubChem SID: 24859970; 24866502; 162093483; 24866503; 24847616
• PubChem CID: 10860

CALCULATED PROPERTIES

• Acid pKa: 11.267068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3687773
• LogD (pH = 7.4): 3.3687258
• Log P: 3.368778
• Molar Refractivity: 71.4117 cm^3
• Polarizability: 25.775026 Å^3
• Polar Surface Area: 65.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C(lit.); 119-123°C; 153-157 °C

Safety Information

• RTECS: LQ9420000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~40% (HPLC); ~60%; ~60% diphenylcarbazide basis (HPLC); ≥95.0%; ≥95.0% (HPLC); 95%
• Suitability: passes test for Hg detection
• Ignition Residue: ≤0.1% (as SO4)
• Description: for metal titration
• Impurities: ≤1% diphenylcarbazide; insoluble in ethanol, in accordance
• Type: for colorimetric analysis
• Quality: for spectrophotometric det. of Cd, Cr, Cu, Fe, Hg, Mo; for spectrophotometric det. of Cr, Hg; for spectrophotometric det. of Hg, Pb, Zn; for the detection of Cd, Cr, Cu, Fe, Hg, Mo
• Linear Formula: C6H5NHNHCON=NC6H5

DETAILS

MP Biomedicals - 05203298

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124532

Application
Analytical reagent for metals1 and reactant with arylmercuric chlorides.2,3
Packaging
50 g in glass bottle

Sigma Aldrich - 33153

Other Notes
Spectrophotometric determination of many metals1,2

Sigma Aldrich - 42870

General description
Visit our Titration Center to learn more.
Other Notes
Spectrophotometric determination of many metals1,2

Sigma Aldrich - 42871

Other Notes
Reagent for the spectrophotometric det. of various metals1