Basic information
- CAS
183589-72-2- Standard SMILES
O=C(Oc1ccc(Cl)cc1C#Cc1ccccc1)c1cccc(C(F)(F)F)c1- InChIKey
HWQOVBJWEKOMOT-UHFFFAOYSA-N- Molecular formula
- C22H12ClF3O2
- Average molar mass
- 400.8 g/mol
- Monoisotopic mass
- 400.0477918
Names & identifiers
- Preferred name
- Benzoic acid, 3-(trifluoromethyl)-, 4-chloro-2-(phenylethynyl)phenyl ester
- IUPAC
- [4-chloro-2-(2-phenylethynyl)phenyl] 3-(trifluoromethyl)benzoate
Names & synonyms
183589-72-2Benzoic acid, 3-(trifluoromethyl)-, 4-chloro-2-(phenylethynyl)phenyl esterDTXSID80444569RefChem:327171DTXCID303953904-Chloro-2-(phenylethynyl)phenyl 3-(trifluoromethyl)benzoate
Database identifiers
- CAS
183589-72-2- PubChem CID
- 10763545
- DTXSID
DTXSID80444569
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 600
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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