2,4,6-triphenylaniline

• ChemBase ID: 149088
• Molecular Formular: C24H19N
• Molecular Mass: 321.41436
• Monoisotopic Mass: 321.15174961
• SMILES: c1ccc(cc1)c1cc(c(c(c1)c1ccccc1)N)c1ccccc1
• Canonical SMILES: Nc1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H19N/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h1-17H,25H2
• InChIKey: AGWKGKUGJDMKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triphenylaniline
• IUPAC Traditional name: 2,4,6-triphenylaniline
• Synonyms: 2,4,6-Triphenylaniline; 2,4,6-三苯基苯胺

Database IDs

• CAS Number: 6864-20-6
• MDL Number: MFCD00012371
• PubChem SID: 162243256; 24856476
• PubChem CID: 629425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.0827303
• LogD (pH = 7.4): 6.0859547
• Log P: 6.085996
• Molar Refractivity: 106.167 cm^3
• Polarizability: 44.879745 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(lit.); 122-125°C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (C6H5)3C6H2NH2

DETAILS

Sigma Aldrich - 272515

Packaging
1, 5 g in glass bottle