2,6-dibromo-4-nitroaniline

• ChemBase ID: 79215
• Molecular Formular: C6H4Br2N2O2
• Molecular Mass: 295.91616
• Monoisotopic Mass: 293.86395138
• SMILES: Nc1c(cc(cc1Br)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C6H4Br2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
• InChIKey: YMZIFDLWYUSZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-nitroaniline
• IUPAC Traditional name: 2,6-dibromo-4-nitroaniline
• Synonyms: 2,6-Dibromo-4-nitroaniline; 2,6-Dibromo-4-nitroaniline; 2,6-二溴-4-硝基苯胺

Database IDs

• CAS Number: 827-94-1
• EC Number: 212-577-8
• MDL Number: MFCD00007639
• Beilstein Number: 2110915
• PubChem SID: 162043978; 24851424
• PubChem CID: 13231

CALCULATED PROPERTIES

• Acid pKa: 15.355312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6218088
• LogD (pH = 7.4): 2.6218092
• Log P: 2.6218092
• Molar Refractivity: 52.3245 cm^3
• Polarizability: 19.540728 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207 °C(lit.); 205-208°C; 206 - 208°C
• Hydrophobicity(logP): 3.166

Safety Information

• Storage Warning: Harmful
• RTECS: BX2599000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/21/22-33-36/37/38
• Safety Statements: 36; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H311-H302-H332-H315-H319-H335-H373
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%; 95%; 97%; 97+%
• Linear Formula: Br2C6H2(NO2)NH2

DETAILS

Sigma Aldrich - 190268

Packaging
100 g in glass bottle