3-(4-Chlorophenyl)-5-methyl-1,2,4-oxadiazole
Basic information
- CAS
21614-47-1- Standard SMILES
Cc1nc(-c2ccc(Cl)cc2)no1- InChIKey
XLPRFGPYWXKAHH-UHFFFAOYSA-N- Molecular formula
- C9H7ClN2O
- Average molar mass
- 194.62 g/mol
- Monoisotopic mass
- 194.0246905
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl)-5-methyl-1,2,4-oxadiazole
- IUPAC
- 3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
- English name
- 3-(4-Chlorophenyl)-5-methyl-1,2,4-oxadiazole
- Molecular formula
- C9H7ClN2O
- Molecular weight
- 194.62
Names & synonyms
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole21614-47-1DTXSID70350600RefChem:274517DTXCID20301667MFCD00086978SCHEMBL2359855SCHEMBL2359857CHEMBL4084515AKOS015850277BS-25419DB-356446
Show more names
1,2,4-Oxadiazole, 3-(4-chlorophenyl)-5-methyl-
ST4012621CS-0436814ST51034870SR-01000510173SR-01000510173-1
Database identifiers
- CAS
21614-47-1- PubChem CID
- 684002
- DTXSID
DTXSID70350600- ChEMBL
CHEMBL4084515- Nikkaji
- J1.905.492F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 38.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 90 · 90-92 °C(Solv: ethanol (64-17-5))
- Boiling point
- 309.8 · 309.8±44.0 °C(Predicted)
- Density
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- -0.46 · -0.46±0.25(Predicted)
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934999090
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Related reactions
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Compound notes
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