6-phenyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 54312
• Molecular Formular: C9H9N5
• Molecular Mass: 187.20126
• Monoisotopic Mass: 187.08579531
• SMILES: c1cccc(c1)c1nc(nc(n1)N)N
• Canonical SMILES: Nc1nc(N)nc(n1)c1ccccc1
• InChI: InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
• InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: benzoguanamine
• Synonyms: 6-Phenyl-[1,3,5]triazine-2,4-diamine; 6-phenyl-1,3,5-triazine-2,4-diamine; 2,4-Diamino-6-phenyl-1,3,5-triazine; Benzoguanamine; BENZOGUANAMINE; 6-Phenyl-1,3,5-triazine-2,4-diamine; Benzoguanamine; 2,4-Diamino-6-phenyl-1,3,5-triazine; 苯并胍胺; 6-苯基-1,3,5-三嗪-2,4-二胺; 苯并胍胺; 2,4-二氨基-6-苯基-1,3,5-三嗪

Database IDs

• CAS Number: 91-76-9
• EC Number: 202-095-6
• MDL Number: MFCD00023187
• Beilstein Number: 153223
• Merck Index: 141089
• PubChem SID: 162059075; 24893677
• PubChem CID: 7064

CALCULATED PROPERTIES

• Acid pKa: 15.623538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2157601
• LogD (pH = 7.4): 1.8270011
• Log P: 1.8448004
• Molar Refractivity: 67.2255 cm^3
• Polarizability: 20.196457 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221 °C(lit.); 224-228 °C; 225-228°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: XY7000000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• Safety Statements: 61
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H402-H412; H302-H412
• GHS Precautionary statements: P273; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC); 95+%; 97%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H9N5

DETAILS

Sigma Aldrich - D23408

Packaging
100, 500 g in glass bottle

REFERENCES

• Modifying agent for melamine resins.