Basic information
- CAS
119403-58-6- Standard SMILES
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1C- InChIKey
UXYZBNZRCWCUCV-UHFFFAOYSA-N- Molecular formula
- C11H9F9N2O2
- Average molar mass
- 372.19 g/mol
- Monoisotopic mass
- 372.05203099
Names & identifiers
- Preferred name
- Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylate
- IUPAC
- ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate
Names & synonyms
Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylateSMR000039663MLS000071382119403-58-6MLS001306307cid_658697CHEMBL1406404BDBM89566DTXSID80896241HMS2358J22STK525301AKOS005458875
Show more names
ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylateNCGC00018445-01NCGC00018445-02NCGC00018445-03NS00111801NS00112385ethyl 5-methyl-3-(nonafluorobutyl)-1H-pyrazole-4-carboxylateethyl 5-methyl-3-(perfluorobutyl)-1H-pyrazole-4-carboxylate
Database identifiers
- CAS
119403-58-6- PubChem CID
- 658697
- DTXSID
DTXSID80896241- ChEMBL
CHEMBL1406404
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 481
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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