2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline

• ChemBase ID: 166402
• Molecular Formular: C13H5Br3F3N3O4
• Molecular Mass: 563.9037096
• Monoisotopic Mass: 560.77822632
• SMILES: c1c(cc(c(c1[N+](=O)[O-])Nc1c(cc(cc1Br)Br)Br)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(Br)c(c(c1)Br)Nc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H5Br3F3N3O4/c14-5-1-8(15)12(9(16)2-5)20-11-7(13(17,18)19)3-6(21(23)24)4-10(11)22(25)26/h1-4,20H
• InChIKey: INVHIPJJDSPNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
• Synonyms: 2,4-Dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)benzenamine; Desmethyl Bromethalin

Database IDs

• CAS Number: 57729-86-9
• PubChem SID: 162260535
• PubChem CID: 162838

CALCULATED PROPERTIES

• Acid pKa: 10.859914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.7772446
• LogD (pH = 7.4): 7.7770996
• Log P: 7.7772465
• Molar Refractivity: 98.0357 cm^3
• Polarizability: 35.74172 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Dark Brown Solid
• Melting Point: 151-152°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D291200

A metabolite of Bromethalin rodenticide found in the blood and liver of treated animals.

REFERENCES

• Van Lier, R.B.L., et at.: Fundamental Appl. Toxicol., 11, 664 (1988)