1-methyl-4-nitro-1H-pyrazole-3-carboxylate
Basic information
- CAS
4598-86-1- Standard SMILES
Cn1cc([N+](=O)[O-])c(C(=O)[O-])n1- InChIKey
OMMBYRSUPXNTEK-UHFFFAOYSA-M- Molecular formula
- C5H4N3O4-
- Average molar mass
- 170.1 g/mol
- Monoisotopic mass
- 170.02018062
Names & identifiers
- Preferred name
- 1-methyl-4-nitro-1H-pyrazole-3-carboxylate
- IUPAC
- 1-methyl-4-nitropyrazole-3-carboxylate
- English name
- 1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C5H5N3O4
- Molecular weight
- 171.11
Names & synonyms
DTXSID309634721-methyl-4-nitro-1H-pyrazole-3-carboxylateAlbb-004724AKOS B000135TIMTEC-BB SBB000167ART-CHEM-BB B0001351-methyl-4-nitro-3-pyrazolecarboxylate1-Methyl-4-nitropyrazole-5-carboxylic acid1-Methyl-4-nitro-pyrazole-3-carboxylic acid1-Methyl-4-nitro-1H-pyrazol-3-carboxylic acid1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylicacid, 1-methyl-4-nitro-
Database identifiers
- CAS
4598-86-1- PubChem CID
- 4559482
- DTXSID
DTXSID30963472
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- -1
- Complexity
- 208
Physicochemical properties
- Melting point
- 170 · 170-173 °C
- Boiling point
- 399 · 399.0±27.0 °C(Predicted)
- Density
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.43 · 1.43±0.41(Predicted)
- Appearance
- Off-white to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
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