2,4,6-tribromoaniline

• ChemBase ID: 89412
• Molecular Formular: C6H4Br3N
• Molecular Mass: 329.81466
• Monoisotopic Mass: 326.78938513
• SMILES: Nc1c(cc(cc1Br)Br)Br
• Canonical SMILES: Brc1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: GVPODVKBTHCGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromoaniline
• IUPAC Traditional name: benzenamine, 2,4,6-tribromo-
• Synonyms: 2,4,6-Tribromoaniline 97%; 2,4,6-Tribromoaniline; 2,4,6-TRIBROMOANILINE PRACTICAL GRADE; 2,4,6-Tribromobenzenamine; NSC 2216; sym-Tribromoaniline; 2,4,6-Tribromoaniline; 2,4,6-三溴苯胺

Database IDs

• CAS Number: 147-82-0
• EC Number: 205-700-1
• MDL Number: MFCD00007634
• Beilstein Number: 2209258
• Merck Index: 149610
• PubChem SID: 162076292; 24850033
• PubChem CID: 8986

CALCULATED PROPERTIES

• Acid pKa: 19.092167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4505007
• LogD (pH = 7.4): 3.4505768
• Log P: 3.4505777
• Molar Refractivity: 53.6268 cm^3
• Polarizability: 20.558897 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C; 118-122°C; 120-122 °C(lit.); 122°C
• Boiling Point: 300 °C(lit.); 300°C; 300°C
• Density: 2.350

Safety Information

• Storage Warning: Toxic/Irritant/Corrosive/Light Sensitive/Keep Cold
• RTECS: BZ0175000
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-36/37/38; 23/24/25-33-38-41; R:25
• Safety Statements: 26-28-36/37/39-45; 26-36/37; S:28-36/37/39-45-53
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H318-H331-H373; H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%
• Grade: PRACTICAL
• Linear Formula: Br3C6H2NH2

DETAILS

MP Biomedicals - 05219277

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 163694

Packaging
100 g in glass bottle

Toronto Research Chemicals - T771800

A trihalogen substituted aniline with potential inhibitory effect on human cytochrome P 450 (CYP) 2E1.

REFERENCES

• Ohashi, Y. et al.: Bio. Pharm. Bull., 28, 1221 (2005)