1-Bromo-3,5-dinitrobenzene
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Basic information
- CAS
18242-39-2- Standard SMILES
O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1- InChIKey
OLDMYNWXIGPOCI-UHFFFAOYSA-N- Molecular formula
- C6H3BrN2O4
- Average molar mass
- 247 g/mol
- Monoisotopic mass
- 245.92761868
Names & identifiers
- Preferred name
- 1-Bromo-3,5-dinitrobenzene
- IUPAC
- 1-bromo-3,5-dinitrobenzene
- English name
- 1-Bromo-3,5-dinitro-benzene
- Molecular formula
- C6H3BrN2O4
- Molecular weight
- 247
Names & synonyms
1-Bromo-3,5-dinitrobenzene18242-39-2DTXSID50864816RefChem:430345DTXCID80813291804-805-51-bromo-3,5-dinitro-benzeneBenzene, 1-bromo-3,5-dinitro-3,5-Dinitrobromobenzene5-BROMO-1,3-DINITROBENZENEMFCD001565961-Bromo-3,5-dinitro benzene
Show more names
-BROMO-3,5-DINITROBENZENE1-Bromo-3,5-dinitrobenzene 99%1-Bromo-3,5-Dinitrobenzene,>98%
63460-06-0Benzene, 1-?bromo-?3,?5-?dinitro-3-bromo 1,5-dinitrobenzeneSCHEMBL1026447CS-M0502AKOS015967332EN300-67115BROMODINITROBENZENE
Database identifiers
- CAS
18242-39-2、63460-06-0- PubChem CID
- 44534
- DTXSID
DTXSID50864816- EC Number
- 804-805-5
- Nikkaji
- J514.460D
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Melting point
- 75 · 75-76℃
- Boiling point
- 309.3 · 309.3±22.0 °C(Predicted)
- Density
- 1.91 · 1.910
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Powder
- color
- Off-white
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H
- InChIKey
- OLDMYNWXIGPOCI-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (25%)
Safety data
- hs_code
- 2904990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is an important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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