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

• ChemBase ID: 142658
• Molecular Formular: C12H9Br2N
• Molecular Mass: 327.01456
• Monoisotopic Mass: 324.91017329
• SMILES: c1cc(ccc1Nc1ccc(cc1)Br)Br
• Canonical SMILES: Brc1ccc(cc1)Nc1ccc(cc1)Br
• InChI: InChI=1S/C12H9Br2N/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,15H
• InChIKey: VKVHTZNHLOGHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(4-bromophenyl)aniline
• IUPAC Traditional name: 4-bromo-N-(4-bromophenyl)aniline
• Synonyms: 4,4′-Dibromodiphenylamine; N-phenyl-4,4′-dibromoaniline; Bis(4-bromophenyl)amine; Bis-(4-Bromophenyl)amine; 4,4′-二溴二苯胺; N-苯基-4,4′-二溴苯胺; 双(4-溴苯基)胺

Database IDs

• CAS Number: 16292-17-4
• MDL Number: MFCD00225488
• PubChem SID: 162236884
• PubChem CID: 629950

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.950673
• LogD (pH = 7.4): 4.950677
• Log P: 4.950677
• Molar Refractivity: 69.7898 cm^3
• Polarizability: 26.65291 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H9Br2N

DETAILS

Sigma Aldrich - 657131

Packaging
5, 25 g in glass bottle