3-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Basic information
- CAS
543739-84-0- Standard SMILES
O=C(O)c1cn[nH]c1C(F)(F)F- InChIKey
VHKMTORCXXPIFI-UHFFFAOYSA-N- Molecular formula
- C5H3F3N2O2
- Average molar mass
- 180.08 g/mol
- Monoisotopic mass
- 180.01466183
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
- English name
- 3-(Trifluoromethyl)-1h-pyrazole-4-carboxylic acid
- Molecular formula
- C5H3F3N2O2
- Molecular weight
- 180.08
Names & synonyms
543739-84-03-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acidRefChem:276050684-469-25-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid1259932-11-03-(trifluoromethyl)pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 3-(trifluoromethyl)-MFCD00661951700372-25-4Penthiopyrad metabolite DM-PCAMFCD04125015
Show more names
3-(TrifluoroMethyl)pyrazole-4-corboxylic acid(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID3-(TRIFLUOROMETHYL)-2H-PYRAZOLE-4-CARBOXYLIC ACID3-(Trifluoromethyl)pyrazole-4-carboxylic acid 97%1H-Pyrazole-4-carboxylic acid,3-(trifluoromethyl)-
3-trifluoromethyl-1h-pyrazole-4-carboxylic acid3-(Trifluoromethyl)-1H-pyrazole-4-carboxylicacidSCHEMBL214467SCHEMBL783526DTXSID101021462SBB053195STL415421Update to CAS 543739-84-0
Database identifiers
- CAS
543739-84-0- PubChem CID
- 1473086
- DTXSID
DTXSID101021462- EC Number
- 684-469-2
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 194
Experimental & physicochemical properties
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physicochemical properties
- Melting point
- 248 · 248-253°C
- Boiling point
- 349.9 · 349.9±42.0 °C(Predicted)
- Density
- 1.682 · 1.682±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 2.86 · 2.86±0.36(Predicted)
- form
- solid
- color
- Pale yellow
- InChI
- 1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
- InChIKey
- VHKMTORCXXPIFI-UHFFFAOYSA-N
- SMILES
- OC(=O)c1c[nH]nc1C(F)(F)F
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
H301 (97.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EU) No 188/2011
Hazard Classes and CategoriesAcute Tox. 3 (97.1%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2933199090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
Uses5-(Trifluoromethyl)-1H-pyrazole-4-carboxylic Acid can be used as heteroaromatic inhibitors of astacin proteinases.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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