4-bromo-N-(4-bromophenyl)-N-phenylaniline

• ChemBase ID: 140323
• Molecular Formular: C18H13Br2N
• Molecular Mass: 403.11052
• Monoisotopic Mass: 400.94147342
• SMILES: c1ccc(cc1)N(c1ccc(cc1)Br)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N(c1ccc(cc1)Br)c1ccccc1
• InChI: InChI=1S/C18H13Br2N/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H
• InChIKey: KIGVOJUDEQXKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(4-bromophenyl)-N-phenylaniline
• IUPAC Traditional name: 4-bromo-N-(4-bromophenyl)-N-phenylaniline
• Synonyms: N,N-Bis(4-bromophenyl)aniline; 4,4′-Dibromotriphenylamine; 4,4'-dibromotriphenylamine; N,N-双(4-溴苯基)苯胺; 4,4′-二溴三苯胺

Database IDs

• CAS Number: 81090-53-1
• MDL Number: MFCD00060104
• PubChem SID: 24885520; 162234567
• PubChem CID: 13594707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.832311
• LogD (pH = 7.4): 6.832311
• Log P: 6.832311
• Molar Refractivity: 94.4641 cm^3
• Polarizability: 36.082844 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C18H13Br2N

DETAILS

Sigma Aldrich - 679917

Application
Hole transport material and building block for hole transport materials.1,2,3
Packaging
1, 5 g in glass bottle
Protocols & Applications
Polytriarylamine Semiconductors