Basic information
- CAS
113100-53-1- Standard SMILES
Cn1cc(C(=O)O)c(C(F)(F)F)n1- InChIKey
FZNKJQNEJGXCJH-UHFFFAOYSA-N- Molecular formula
- C6H5F3N2O2
- Average molar mass
- 194.11 g/mol
- Monoisotopic mass
- 194.03031206
Names & identifiers
- Preferred name
- 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
- English name
- 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
- Molecular formula
- C6H5F3N2O2
- Molecular weight
- 194.11
Names & synonyms
113100-53-11-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acidDTXSID20379644RefChem:76265DTXCID80330670601-232-01-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acidMFCD019360051-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acidPenthiopyrad metabolite PCA
Show more names
1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-carboxylic acid-3-(trifL)-1H-pyrazoLBUTTPARK 99\18-241H-Pyrazole-4-carboxylic acid, 1-methyl-3-4-Carboxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxy2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carbonylchloride
TD8034AKOS00506940811M-321SM26281-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic Acid; 1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-AM20080080
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 218
Experimental & physicochemical properties
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physicochemical properties
- Melting point
- 203 °C · 203 °C
- Boiling point
- 285.6 · 285.6±40.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.93 · 2.93±0.36(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
- InChIKey
- FZNKJQNEJGXCJH-UHFFFAOYSA-N
- SMILES
- N1(C)C=C(C(O)=O)C(C(F)(F)F)=N1
- UNSPSC Code
- 12352100 · 12352100
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 (25%): 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCommission Regulation (EU) No 188/2011
Hazard Classes and CategoriesAcute Tox. 4 (25%)
Safety data
- wgk
- 2
- hs_code
- 29331990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
Uses3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic Acid is used in the synthesis of diaryl ether inhibitors of Toxoplasma gondii enoyl reductase. Also used in the synthesis of 4-carboxamide derivatives acting as antifungal agents.
Upstream & downstream products
Upstream raw materials
Related reactions
23 records
Compound notes
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