3-(4-Chlorophenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
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Basic information
- CAS
96898-37-2- Standard SMILES
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1- InChIKey
DAEHQTYJJQDOBU-UHFFFAOYSA-N- Molecular formula
- C14H8ClN3O3
- Average molar mass
- 301.68 g/mol
- Monoisotopic mass
- 301.0254188
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
- IUPAC
- 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
- English name
- 3-(4-chlorophenyl)-5-{4-nitrophenyl}-1,2,4-oxadiazole
- Molecular formula
- C14H8ClN3O3
- Molecular weight
- 301.68
Names & synonyms
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole96898-37-23-(4-chlorophenyl)-5-{4-nitrophenyl}-1,2,4-oxadiazoleRefChem:274514CBMicro_016536DTXSID501213293CCG-5436STK094305AKOS000618866WAY-299267BIM-0016432.P001ST45236835
Show more names
1,2,4-Oxadiazole, 3-(4-chlorophenyl)-5-(4-nitrophenyl)-
AG-690/09283018
Database identifiers
- CAS
96898-37-2- PubChem CID
- 754691
- DTXSID
DTXSID501213293- Nikkaji
- J2.186.389K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Boiling point
- 480.7 · 480.7±55.0 °C(Predicted)
- Density
- 1.416 · 1.416±0.06 g/cm3(Predicted)
- pka
- -3.3 · -3.30±0.36(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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