1-N,1-N-bis(4-aminophenyl)benzene-1,4-diamine

• ChemBase ID: 69920
• Molecular Formular: C18H18N4
• Molecular Mass: 290.36232
• Monoisotopic Mass: 290.1531466
• SMILES: N(c1ccc(cc1)N)(c1ccc(cc1)N)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)N(c1ccc(cc1)N)c1ccc(cc1)N
• InChI: InChI=1S/C18H18N4/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H,19-21H2
• InChIKey: SNLFYGIUTYKKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-bis(4-aminophenyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-bis(4-aminophenyl)benzene-1,4-diamine
• Synonyms: N1,N1-Bis(4-aminophenyl)-1,4-benzenediamine; 4,4',4''-Triaminotriphenylamine; Tris(4-aminophenyl)amine; TAPA; Tris(p-aminophenyl)amine; 4,4',4''-Triaminotriphenylamine

Database IDs

• CAS Number: 5981-09-9
• MDL Number: MFCD00778301
• PubChem SID: 162035645
• PubChem CID: 80083

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6085389
• LogD (pH = 7.4): 2.8051603
• Log P: 2.8080282
• Molar Refractivity: 93.3197 cm^3
• Polarizability: 34.098217 Å^3
• Polar Surface Area: 81.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Crystalline Solid

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T875000

A fluorescent trifunctional highly symmetric probe. Shows remarkably high nonlinear optical properties.

REFERENCES

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)