1-(2,2-difluoroethyl)-1H-pyrazole-5-carboxylic acid
Basic information
- CAS
1342130-35-1- Standard SMILES
O=C(O)c1ccnn1CC(F)F- InChIKey
KCLCELLKUDRQFF-UHFFFAOYSA-N- Molecular formula
- C6H6F2N2O2
- Average molar mass
- 176.12 g/mol
- Monoisotopic mass
- 176.03973376
Names & identifiers
- Preferred name
- 1-(2,2-difluoroethyl)-1H-pyrazole-5-carboxylic acid
- IUPAC
- 2-(2,2-difluoroethyl)pyrazole-3-carboxylic acid
- English name
- 1-(2,2-difluoroethyl)-1H-pyrazole-5-carboxylic acid
- Molecular formula
- C6H6F2N2O2
- Molecular weight
- 176.12
Names & synonyms
1-(2,2-difluoroethyl)-1H-pyrazole-5-carboxylic acid1342130-35-1RefChem:420224824-039-52-(2,2-difluoroethyl)pyrazole-3-carboxylic acidMFCD203311061H-Pyrazole-5-carboxylic acid, 1-(2,2-difluoroethyl)-SCHEMBL15897898YQF1521KCLCELLKUDRQFF-UHFFFAOYSA-NSDC13035AKOS013772867
Show more names
SY164329EN300-185539G62370F5529051-(2,2-difluoroethyl)-1H-pyrazole-5-carboxylicacid1-(22-Difluoroethyl)-1H-pyrazole-5-carboxylic acidZ12300133821-(2,2-Difluoroethyl)-1H-pyrazole-5-carboxylic acid - [D92524]
Database identifiers
- CAS
1342130-35-1- PubChem CID
- 64449342
- EC Number
- 824-039-5
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Boiling point
- 320.8 · 320.8±42.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 3.3 · 3.30±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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