Basic information
- CAS
1097785-66-4- Standard SMILES
O=C(O)CC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1- InChIKey
TVHIZACBZFKAKL-UHFFFAOYSA-N- Molecular formula
- C11H7ClF3N3O3
- Average molar mass
- 321.64 g/mol
- Monoisotopic mass
- 321.0128033
Names & identifiers
- Preferred name
- 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetic acid
- IUPAC
- 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
Names & synonyms
2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetic acid1097785-66-42-(1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid2-(1-[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ACETIC ACIDRefChem:450703856-997-52-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4H-pyrazol-3-yl]acetic acidXTB78566AKOS009355230EN300-72463G24688Z234897725
Show more names
2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}aceticacid
Database identifiers
- CAS
1097785-66-4- PubChem CID
- 43348636
- EC Number
- 856-997-5
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 483
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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