Oxadiargyl
Basic information
- CAS
39807-15-3- Standard SMILES
C#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl- InChIKey
DVOODWOZJVJKQR-UHFFFAOYSA-N- Molecular formula
- C15H14Cl2N2O3
- Average molar mass
- 341.2 g/mol
- Monoisotopic mass
- 340.03814767
Overview
an herbicide; structure in first source
Names & identifiers
- Preferred name
- Oxadiargyl
- IUPAC
- 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one
- English name
- OXADIARGYL PESTANAL
- Molecular formula
- C15H14Cl2N2O3
- Molecular weight
- 341.19
Names & synonyms
Oxadiargyl39807-15-3F33159G4WG5-tert-Butyl-3-(2,4-dichloro-5-propargyloxyphenyl)-1,3,4-oxadiazol-2(3H)-one3-(2,4-Dichloro-5-(2-propynyloxy)phenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-oneDTXSID8058085RefChem:168774DTXCID4031853254-637-65-(tert-Butyl)-3-(2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl)-1,3,4-oxadiazol-2(3H)-oneTopstarTopstar; RP 020630
Show more names
Raftrp020630SAN-1315Raft 400 SCol-2(3h)-oneOXADIARGYL STANDARDoxadiargyl (pa iso)
1,3,4-Oxadiazol-2(3H)-one, 3-(2,4-dichloro-5-(2-propynyloxy)phenyl)-5-(1,1-dimethylethyl)-5-tert-butyl-3-[2,4-dichloro-5-(prop-2-ynyloxy)phenyl]-1,3,4-oxadiazol-2(3H)-one1,3,4-Oxadiazol-2(3H)-one, 3-[2,4-dichloro-5-(2-propynyloxy)phenyl]-5-(1,1-dimethylethyl)-Oxadiargyl [ISO]Oxadiargyl [ISO]RP 020630EINECS 254-637-6UNII-F33159G4WG
Database identifiers
- CAS
39807-15-3- PubChem CID
- 94498
- DTXSID
DTXSID8058085- ChEMBL
CHEMBL1079405- UNII
- F33159G4WG
- EC Number
- 254-637-6
- Nikkaji
- J261.452I
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 51.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 521
Experimental & physicochemical properties
Pesticides
Herbicides
Active substance -> EU Pesticides database: Not approved
Physicochemical properties
- Melting point
- 131 ℃ · 131℃
- Boiling point
- 429.6 · 429.6±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- -2.99 · -2.99±0.40(Predicted)
- color
- Off-white to light brown
- Henry's Law Constant
- 4.3 · 4.3×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Stability
- Stable under recommended storage conditions., Stable Under Recommended Storage C
- LogP
- 3.95 · 3.950
- FDA UNII
- 33159 G4WG · F33159G4WG
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
H361d ***: Suspected of damaging the unborn child [Warning Reproductive toxicity]
P203, P260, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)
Danger
H360 (83.1%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P260, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Hazard Traits - Reproductive Toxicity
03/23/EC, Reg. (EU) 2022/801, Reg. (EU) No 186/2014, Reg. (EU) No 540/2011, Reg. (EU) No 823/2012
Hazard Classes and Categories
Repr. 1A (83.1%)
Reproductive toxicity - category 2
Hazardous to the aquatic environment (Acute) - Category 1
Skin sensitization - Category 1B
Repr. 2
Safety data
- wgk
- 3
- rtecs
- RO0907700
- ridadr
- UN3077 9/PG 3
- hs_code
- 29349990
- Toxicity
- LD50 in rats (mg/kg): >5000 orally; >2000 dermally; LC50 (4 hr) in rats: >5.16 mg/l (Dickmann)
- risk_code
- 48/22-63-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS09
- hazard_code
- Xn,N
- safety_code
- 36/37-46-60-61
Chemistry & industry
Applications
UsesOxadiargyl is pre-emergence herbicide for use in rice and other food crops.
UsesHerbicide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…