Basic information
- CAS
2075-46-9- Standard SMILES
O=[N+]([O-])c1cn[nH]c1- InChIKey
XORHNJQEWQGXCN-UHFFFAOYSA-N- Molecular formula
- C3H3N3O2
- Average molar mass
- 113.08 g/mol
- Monoisotopic mass
- 113.02252634
Names & identifiers
- Preferred name
- 4-nitro-1H-pyrazole
- IUPAC
- 4-nitro-1H-pyrazole
- English name
- 4-Nitropyrazole
- Molecular formula
- C3H3N3O2
- Molecular weight
- 113.07
Names & synonyms
Show more names
Database identifiers
- CAS
2075-46-9- PubChem CID
- 16376
- DTXSID
DTXSID10174827- EC Number
- 629-226-3
- Nikkaji
- J461.864E
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 99.2
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 160 · 160-164°C
- Boiling point
- 323 °C · 323°C(lit.)
- Density
- 1.552 · 1.552±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Crystalline Powder
- pka
- 9.63 · 9.63±0.50(Predicted)
- color
- White
- λmax
- 317 nm · 317nm(EtOH)(lit.)
- InChI
- InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
- InChIKey
- XORHNJQEWQGXCN-UHFFFAOYSA-N
- SMILES
- N1C=C([N+]([O-])=O)C=N1
- CAS DataBase Reference
- 2075 · 2075-46-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · 4-NO2-pyrazole(2075-46-9)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-41
- Safety Statements
- 26 · 26-39
- WGK Germany
- 3 · WGK 3
- RTECS
- 7880000 · UQ7880000
- HazardClass
- IRRITANT
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.
Danger
H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- WGK 3
- rtecs
- UQ7880000
- hs_code
- 29331990
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P501
Chemistry & industry
Applications
Description4-Nitropyrazole is a kind of low detonation velocity and high detonation pressure explosive, which has a promising future in the field of energetic materials. 4-Nitropyrazole is also used as raw material to synthesize 4-amino-3,5-dinitropyrazole, a useful intermediate for preparing trinitropyrazole. Currently, 4-nitro pyrazole is prepared by reacting with nitric acid, sulfuric acid, or nitric acid-trifluoroacetic anhydride mixtures. The reaction product contains a small amount of isomers of 4-nitropyrazole and some unknown by-products. To extend the application of 4-nitropyrazole, the crude product must be isolated and purified[1].
Uses4-Nitropyrazole, is a building block for the synthesis of various pharmaceutical compounds, including inhibitors, and therapeutic agents. It can be used for the synthesis of highly selective, brain-penetrant aminopyrazole LRRK2 Inhibitor, as a potentially viable treatment for Parkinson''s disease.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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