3-(2,4-Dichloro-5-hydroxyphenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
Basic information
- CAS
39807-19-7- Standard SMILES
CC(C)(C)c1nn(-c2cc(O)c(Cl)cc2Cl)c(=O)o1- InChIKey
YQENSQLEOLRRBD-UHFFFAOYSA-N- Molecular formula
- C12H12Cl2N2O3
- Average molar mass
- 303.14 g/mol
- Monoisotopic mass
- 302.0224976
Names & identifiers
- Preferred name
- 3-(2,4-Dichloro-5-hydroxyphenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
- IUPAC
- 5-tert-butyl-3-(2,4-dichloro-5-hydroxyphenyl)-1,3,4-oxadiazol-2-one
- English name
- Oxadiazon-hydroxy
- Molecular formula
- C12H12Cl2N2O3
- Molecular weight
- 303.14
Names & synonyms
39807-19-73-(2,4-Dichloro-5-hydroxyphenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-oneEINECS 254-638-1RefChem:92116254-638-15-(tert-Butyl)-3-(2,4-dichloro-5-hydroxyphenyl)-1,3,4-oxadiazol-2(3H)-one5-tert-butyl-3-(2,4-dichloro-5-hydroxyphenyl)-1,3,4-oxadiazol-2-one2-tert-Butyl-4-(2,4-dichloro-5-hydroxyphenyl]-?2-1,3,4-oxadiazolin-5-oneOxadiazon-hydroxy Solution5-tert-Butyl-3-(2,4-dichloro-5-hydroxyphenyl)-1,3,4-oxadiazol-2(3H)-oneSCHEMBL11130699DTXSID10960368
Show more names
Oxadiazon-hydroxyOxadiazon-hydroxy in tolueneOxadiazon-hydroxy, 10 μg /μL in Toluene/hexane2-tert-Butyl-4-(2,4-dichloro-5-hydroxyphenyl]-Δ2-1,3,4-oxadiazolin-5-one
1,3,4-Oxadiazol-2(3H)-one, 3-(2,4-dichloro-5-hydroxyphenyl)-5-(1,1-dimethylethyl)-Oxadiazon-hydroxy 10 |Ig/mL in TolueneOxadiazon-hydroxy 10 microg/mL in TolueneNS000577425-t-butyl-3-(2,4-dichloro-5-hydroxy-phenyl)-3h-[1,3,4] oxadiazol-2-one5-tert-Butyl-3-(2,4-dichloro-5-hydroxyphenyl)-1,3,4-oxadiazol-2(3H)-one #
Database identifiers
- CAS
39807-19-7- PubChem CID
- 170247
- DTXSID
DTXSID10960368- EC Number
- 254-638-1
- Nikkaji
- J124.963K
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400-H410
- Precautionary statements
- 273 · P273-P391-P501-P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400-H410
- Precautionary statements
- P273-P391-P501-P273-P391-P501
Chemistry & industry
Applications
Uses2-tert-Butyl-4-(2,4-dic hloro-5-hydroxyphenyl]-Δ2-1,3,4-oxadiazolin-5-one is derived from 2,4-Dichloro-5-nitrophenol (D432070), which is an intermediate used to prepare (5-Substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as Potent Dipeptidyl Peptidase IV Inhibitors. It is also used to synthesize cyanopyrrolo[2,3-d]pyrimidine derivatives as Hsp90 inhibitors.Also, it is a metabolite of Oxadiazon, an herbicide.
Related reactions
0 records
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Compound notes
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