2,4-dibromo-6-nitroaniline

• ChemBase ID: 150858
• Molecular Formular: C6H4Br2N2O2
• Molecular Mass: 295.91616
• Monoisotopic Mass: 293.86395138
• SMILES: c1c(cc(c(c1[N+](=O)[O-])N)Br)Br
• Canonical SMILES: Brc1cc(Br)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4Br2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
• InChIKey: OBTUHOVIVLDLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 827-23-6
• EC Number: 000-000-0
• MDL Number: MFCD00012107
• Beilstein Number: 2805574
• PubChem SID: 24856293; 162245018
• PubChem CID: 70009

CALCULATED PROPERTIES

• Acid pKa: 13.813985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2718093
• LogD (pH = 7.4): 3.271809
• Log P: 3.2718093
• Molar Refractivity: 52.3245 cm^3
• Polarizability: 19.538944 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.); 129-131°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-33-36/37/38; 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335-H373; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: Br2C6H2(NO2)NH2

DETAILS

Sigma Aldrich - 268755

Packaging
1 g in glass bottle