4-bromo-N,N-bis(4-bromophenyl)aniline

• ChemBase ID: 150003
• Molecular Formular: C18H12Br3N
• Molecular Mass: 482.00658
• Monoisotopic Mass: 478.85198539
• SMILES: c1cc(ccc1N(c1ccc(cc1)Br)c1ccc(cc1)Br)Br
• Canonical SMILES: Brc1ccc(cc1)N(c1ccc(cc1)Br)c1ccc(cc1)Br
• InChI: InChI=1S/C18H12Br3N/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
• InChIKey: ZRXVCYGHAUGABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-bis(4-bromophenyl)aniline
• IUPAC Traditional name: 4-bromo-N,N-bis(4-bromophenyl)aniline
• Synonyms: Tris(4-bromophenyl)amine; Tris(4-bromophenyl)amine; 三(4-溴苯)胺

Database IDs

• CAS Number: 4316-58-9
• MDL Number: MFCD00009665
• PubChem SID: 24853785; 162244165
• PubChem CID: 258027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.601064
• LogD (pH = 7.4): 7.601064
• Log P: 7.601064
• Molar Refractivity: 102.0869 cm^3
• Polarizability: 39.033676 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 141-143 °C(lit.); 141-143°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: (BrC6H4)3N

DETAILS

Sigma Aldrich - 230219

Packaging
10, 50 g in glass bottle