1,4-dibromo-2-nitrobenzene

• ChemBase ID: 92815
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: Brc1c(cc(cc1)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: WRGKKASJBOREMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-nitrobenzene
• IUPAC Traditional name: 1,4-dibromo-2-nitro-benzene
• Synonyms: 2,5-Dibromonitrobenzene; 1,4-Dibromo-2-nitrobenzene; 2,5-Dibromonitrobenzene; 1,4-Dibromo-2-nitrobenzene; 1,4-Dibromo-2-nitrobenzene; 2,5-Dibromonitrobenzene; 2,5-二溴硝基苯; 1,4-二溴-2-硝基苯

Database IDs

• CAS Number: 3460-18-2
• EC Number: 222-404-8
• MDL Number: MFCD00007046
• Beilstein Number: 1950425
• PubChem SID: 162079513; 24893844
• PubChem CID: 77004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4507353
• LogD (pH = 7.4): 3.4507353
• Log P: 3.4507353
• Molar Refractivity: 47.6241 cm^3
• Polarizability: 18.359028 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.); 82-85°C
• Density: 2.374; 2.374 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 22-36/37/38-50
• Safety Statements: 26-36/37-60; 26-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: Br2C6H3NO2

DETAILS

MP Biomedicals - 05208119

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D42003

Packaging
25, 100 g in glass bottle