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Basic information
- CAS
65902-59-2- Standard SMILES
O=[N+]([O-])c1cnc(Br)[nH]1- InChIKey
UWRJWMLKEHRGOH-UHFFFAOYSA-N- Molecular formula
- C3H2BrN3O2
- Average molar mass
- 191.972 g/mol
- Monoisotopic mass
- 190.9330384
Names & identifiers
- Preferred name
- 2-Bromo-4-nitro-1H-imidazole
- IUPAC
- 2-Bromo-5-nitro-1H-imidazole
- English name
- 2-Bromo-4-nitroimidazole
- Molecular formula
- C3H2BrN3O2
- Molecular weight
- 191.97
Names & synonyms
2-Bromo-4-nitro-1H-imidazoleEOS-606782-BROMO-4-NITROIMIDAZOLE2-Bromo-5-nitroimidazole2-BroMo-4-nitroiMidazole98%2-Bromo-4-nitroimidazole >2-Bromo-4-nitro-3H-imidazole1H-IMidazole, 2-broMo-5-nitro-2-Bromo-4-nitro-1H-imidazole 97%2-Bromo-4-nitro-1h-imidazole ,98%
Database identifiers
- CAS
65902-59-2- PubChem CID
- 47754
- DTXSID
DTXSID60216120- EC Number
- 613-851-3
- Nikkaji
- J1.607.954E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Melting point
- 232 to · 232.0 to 236.0 °C
- Boiling point
- 402.5 · 402.5±37.0 °C(Predicted)
- Density
- 2.156 · 2.156±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Solid
- pka
- 5.65 · 5.65±0.10(Predicted)
- color
- White to Yellow
- InChI
- InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
- InChIKey
- UWRJWMLKEHRGOH-UHFFFAOYSA-N
- SMILES
- C1(Br)NC([N+]([O-])=O)=CN=1
- CAS DataBase Reference
- 65902 · 65902-59-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
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+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (75%)
Safety data
- hs_code
- 2933299090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
Chemistry & industry
Applications
UsesA key building block for nitroimidazole drugs.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
Related reactions
20 records
Compound notes
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