5-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid
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Basic information
- CAS
163720-44-3- Standard SMILES
O=C(O)c1noc(-c2cccc(C(F)(F)F)c2)n1- InChIKey
OBENNEOSZAZLKA-UHFFFAOYSA-N- Molecular formula
- C10H5F3N2O3
- Average molar mass
- 258.15 g/mol
- Monoisotopic mass
- 258.02522651
Names & identifiers
- Preferred name
- 5-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid
- IUPAC
- 5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid
- English name
- 5-(3-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOLE-3-CARBOXYLIC ACID
- Molecular formula
- C10H5F3N2O3
- Molecular weight
- 258.15
Names & synonyms
163720-44-35-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-3-carboxylic acid5-(3-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOLE-3-CARBOXYLIC ACIDDTXSID60697399MFCD09027675AKOS012689177SY3797851,2,4-Oxadiazole-3-carboxylic acid, 5-[3-(trifluoromethyl)phenyl]-
Database identifiers
- CAS
163720-44-3- PubChem CID
- 53418249
- DTXSID
DTXSID60697399
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Boiling point
- 392.6 · 392.6±52.0 °C(Predicted)
- Density
- 1.518 · 1.518±0.06 g/cm3(Predicted)
- pka
- 2.68 · 2.68±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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