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3460-18-2 molecular structure
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1,4-dibromo-2-nitrobenzene

ChemBase ID: 92815
Molecular Formular: C6H3Br2NO2
Molecular Mass: 280.90152
Monoisotopic Mass: 278.85305234
SMILES and InChIs

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

Cite this record

CBID:92815 http://www.chembase.cn/molecule-92815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3460-18-2
EC Number
222-404-8
MDL Number
MFCD00007046
Beilstein Number
1950425
PubChem SID
24893844
162079513
PubChem CID
77004

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4507353  LogD (pH = 7.4) 3.4507353 
Log P 3.4507353  Molar Refractivity 47.6241 cm3
Polarizability 18.359028 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84 °C(lit.) expand Show data source
82-85°C expand Show data source
Density
2.374 expand Show data source
2.374 g/mL at 25 °C(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/37/38-50 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
26-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Br2C6H3NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208119 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D42003 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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