2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
Basic information
- CAS
333309-24-3- Standard SMILES
O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2- InChIKey
JJVIKYVCIPXTOK-UHFFFAOYSA-N- Molecular formula
- C9H9F3N2O2
- Average molar mass
- 234.17 g/mol
- Monoisotopic mass
- 234.06161202
Names & identifiers
- Preferred name
- 2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
- IUPAC
- 2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid
- English name
- (3-Trifluoromethyl-5,6-dihydro-4H-cyclopenta-pyrazol-1-yl)-acetic acid
- Molecular formula
- C9H9F3N2O2
- Molecular weight
- 234.18
Names & synonyms
2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid2-(3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta(c)pyrazol-1-yl)acetic acidRefChem:455025866-957-9333309-24-3[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetic acid2-(3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetic acidMFCD027328172-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetic acid(3-Trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-acetic acid(3-TRIFLUOROMETHYL-5,6-DIHYDRO-4H-CYCLOPENTA-PYRAZOL-1-YL)-ACETIC ACID[3-(trifluoromethyl)-4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
Show more names
TIMTEC-BB SBB0116851(4H)-Cyclopentapyrazoleacetic acid, 5,6-dihydro-3-(trifluoromethyl)-
MLS0000682272-[3-(TRIFLUOROMETHYL)-5,6-DIHYDROCYCLOPENTA[C]PYRAZOL-1(4H)-YL]ACETIC ACIDBAS 02104867SCHEMBL1006167CHEMBL1710069HMS2480B05SBB011685AKOS000300114
Database identifiers
- CAS
333309-24-3- PubChem CID
- 653577
- ChEMBL
CHEMBL1710069- EC Number
- 866-957-9
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 328.8 · 328.8±42.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 3.5 · 3.50±0.10(Predicted)
- 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 (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%)
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
Upstream raw materials
Related reactions
2 records
Compound notes
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