2-bromo-4,6-dinitroaniline

• ChemBase ID: 79643
• Molecular Formular: C6H4BrN3O4
• Molecular Mass: 262.01766
• Monoisotopic Mass: 260.93851762
• SMILES: [N+](=O)(c1c(c(cc(c1)[N+](=O)[O-])Br)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
• InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-dinitroaniline
• IUPAC Traditional name: 2-bromo-4,6-dinitroaniline
• Synonyms: 2-bromo-4,6-dinitroaniline; 2-Bromo-4,6-dinitroaniline; 2,4-DINITRO-6-BROMO ANILINE; 2-溴-4,6-二硝基苯胺

Database IDs

• CAS Number: 1817-73-8
• EC Number: 217-329-2
• MDL Number: MFCD00007146
• PubChem SID: 24847154; 162044406
• PubChem CID: 15752

CALCULATED PROPERTIES

• Acid pKa: 11.956689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4430406
• LogD (pH = 7.4): 2.4430296
• Log P: 2.4430408
• Molar Refractivity: 51.0222 cm^3
• Polarizability: 18.532478 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153 °C(lit.); 151-153°C; 151-153°C

Safety Information

• Storage Warning: Flammable/Harmful/Irritant
• RTECS: BW9303000
• German water hazard class: 2
• Risk Statements: 68
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H341-H303
• GHS Precautionary statements: P281-P201-P312-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 94%; 97%
• Linear Formula: BrC6H2(NO2)2NH2

DETAILS

MP Biomedicals - 05222618

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 113964

Packaging
100 g in glass bottle
500 mg in glass bottle