Phosphorothioic acid, O-[5-chloro-1-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester
Basic information
- CAS
68957-49-3- Standard SMILES
CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)(C)C)n1- InChIKey
MBMDOOLFVVYKFT-UHFFFAOYSA-N- Molecular formula
- C10H19ClN3O3PS
- Average molar mass
- 327.77 g/mol
- Monoisotopic mass
- 327.0573273
Names & identifiers
- Preferred name
- Phosphorothioic acid, O-[5-chloro-1-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester
- IUPAC
- (1-tert-butyl-5-chloro-1,2,4-triazol-3-yl)oxy-diethoxy-sulfanylidene-λ5-phosphane
- English name
- O-[1-(tert-butyl)-5-chloro-1H-1,2,4-triazol-3-yl] O,O-diethyl thiophosphate
- Molecular formula
- C10H19ClN3O3PS
- Molecular weight
- 327.767921
Names & synonyms
EINECS 273-341-8Phosphorothioic acid, O-[5-chloro-1-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl esterDTXSID6071900O-(5-Chloro-1-(1-tert-butyl)-1H-1,2,4-triazol-3-yl)-O,O-diethyl phosphorothioatePhosphorothioic acid, O-(5-chloro-1-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl) O,O-diethyl esterRefChem:862920DTXCID704638868957-49-3O-(1-(tert-Butyl)-5-chloro-1H-1,2,4-triazol-3-yl) O,O-diethyl thiophosphateMBMDOOLFVVYKFT-UHFFFAOYSA-NNS00036772O-(1-tert-butyl-5-chloro-1H-1,2,4-triazol-3-yl) O,O-diethyl phosphorothioate
Show more names
O-[1-(tert-butyl)-5-chloro-1H-1,2,4-triazol-3-yl] O,O-diethyl thiophosphateThiophosphoric acid O-[5-chloro-1-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl]O,O-diethyl ester
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 332
Physicochemical properties
- EPA Substance Registry System
- 5 · Phosphorothioic acid, O-[5-chloro-1-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester (68957-49-3)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhosphorothioic acid, O-[5-chloro-1-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester: INACTIVE
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Compound notes
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