4-bromo-N,N-diphenylaniline

• ChemBase ID: 142307
• Molecular Formular: C18H14BrN
• Molecular Mass: 324.21446
• Monoisotopic Mass: 323.03096145
• SMILES: c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14BrN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H
• InChIKey: SQTLUXJWUCHKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-diphenylaniline
• IUPAC Traditional name: 4-bromo-N,N-diphenylaniline
• Synonyms: (4-Bromophenyl)diphenylamine; 4-Bromo-N,N-diphenylaniline; 4-Bromotriphenylamine; 4-bromotriphenylamine; 4-溴-N,N-二苯基苯胺; 4-溴三苯胺

Database IDs

• CAS Number: 36809-26-4
• MDL Number: MFCD01851266
• PubChem SID: 162236537; 24883298
• PubChem CID: 642838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0635586
• LogD (pH = 7.4): 6.0635586
• Log P: 6.0635586
• Molar Refractivity: 86.8413 cm^3
• Polarizability: 33.28844 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.); 108-112°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 24-26-37-60; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H317-H335; H302-H315-H317-H319-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 92%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C18H14BrN

DETAILS

Sigma Aldrich - 643831

Packaging
5, 25 g in glass bottle