1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid
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Basic information
- CAS
4598-86-1- Standard SMILES
Cn1cc([N+](=O)[O-])c(C(=O)O)n1- InChIKey
OMMBYRSUPXNTEK-UHFFFAOYSA-N- Molecular formula
- C5H5N3O4
- Average molar mass
- 171.11 g/mol
Names & identifiers
- Preferred name
- 1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid
- IUPAC
- 1-methyl-4-nitropyrazole-3-carboxylic acid
- English name
- 1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C5H5N3O4
- Molecular weight
- 171.11
Names & synonyms
1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acidRefChem:434385640-899-24598-86-11-methyl-4-nitropyrazole-3-carboxylic acidMFCD004640041H-Pyrazole-3-carboxylic acid, 1-methyl-4-nitro-SCHEMBL1559275STK298620AKOS0002656911-Methyl-4-nitro-pyrazole-3-carboxylic acid1-methyl-4-nitro-1H-pyrazole-3-carboxylicacid
Show more names
AKOS B000135TIMTEC-BB SBB000167ART-CHEM-BB B0001351-methyl-4-nitro-3-pyrazolecarboxylate1-Methyl-4-nitropyrazole-5-carboxylic acid1-Methyl-4-nitro-1H-pyrazol-3-carboxylic acid1H-Pyrazole-3-carboxylicacid, 1-methyl-4-nitro-
ALBB-004724BBL009852SBB000167PB217041-methyl-4-nitro-1H-pyrazole-3-carboxyAS-34630ST005608SY041941
Database identifiers
- CAS
4598-86-1- PubChem CID
- 535976
- EC Number
- 640-899-2
- Nikkaji
- J944.304E
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 213
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.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
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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Related reactions
16 records
Compound notes
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