Basic information
- CAS
26621-44-3- Standard SMILES
O=[N+]([O-])c1ccn[nH]1- InChIKey
MZRUFMBFIKGOAL-UHFFFAOYSA-N- Molecular formula
- C3H3N3O2
- Average molar mass
- 113.08 g/mol
- Monoisotopic mass
- 113.02252634
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Nitropyrazole
- IUPAC
- 5-nitro-1H-pyrazole
- English name
- 3-Nitro-1H-pyrazole
- Molecular formula
- C3H3N3O2
- Molecular weight
- 113.07
Names & synonyms
26621-44-33-NitropyrazoleDjw-94DTXSID20181168RefChem:504509DTXCID301036593-Nitro-1H-pyrazole5-nitro-1H-pyrazole1H-Pyrazole, 3-nitro-nitropyrazoleDjw 94MFCD00159621
Show more names
3(5)-NitropyrazoleVITAS-BB TBB0006663-Nitropyrazole>3-Nitro-1H-pyrazoLSALOR-INT L119687-1EA
Pyrazole, 3-nitro-MFCD002387873-nitro-2H-pyrazole5-NITRO-1H-PYRAZOL5-nitropyrazoleaci-nitropyrazole3-Nitro-pyrazole3-nitro-(1H)pyrazole
Database identifiers
- CAS
26621-44-3- PubChem CID
- 123419
- DTXSID
DTXSID20181168- EC Number
- 640-509-0
- Nikkaji
- J479.005G、J479.006E
Properties
Computed structural properties
- XLogP
- 0.4
- 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
Physicochemical properties
- Melting point
- 173 · 173-175 °C
- Boiling point
- 334 · 334.0±15.0 °C(Predicted)
- Density
- 1.552 · 1.552±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 8.32 · 8.32±0.10(Predicted)
- color
- White to Orange to Green
- InChI
- InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)
- InChIKey
- MZRUFMBFIKGOAL-UHFFFAOYSA-N
- SMILES
- N1C=CC([N+]([O-])=O)=N1
- CAS DataBase Reference
- 26621 · 26621-44-3(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3(5)-nitropyrazole(26621-44-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
Danger
H302 (94.3%): 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 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22201
Hazard Classes and CategoriesAcute Tox. 4 (94.3%)
Safety data
- hs_code
- 2933199090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Nitro-1H-pyrazole is a pyrazole compound with a nitro functional group, widely used in organic synthesis. The substance can be used in reaction systems such as substitution, nitration or condensation for the preparation of other heterocyclic compounds.
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]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
18 records
Compound notes
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