Basic information
- CAS
3567-79-1- Standard SMILES
O=c1sc2ccccc2n1SC(Cl)(Cl)Cl- InChIKey
MKPFMPWXGYOEPF-UHFFFAOYSA-N- Molecular formula
- C8H4Cl3NOS2
- Average molar mass
- 300.6 g/mol
- Monoisotopic mass
- 298.879989
Names & identifiers
- Preferred name
- Benzothiazol-2-one, 3-trichloromethylthio-
- IUPAC
- 3-(trichloromethylsulfanyl)-1,3-benzothiazol-2-one
- English name
- N-Trichloromethylthiobenzothiazolone
- Molecular formula
- C8H4Cl3NOS2
- Molecular weight
- 300.61
Names & synonyms
N-Trichloromethylthiobenzothiazolone3567-79-1Trichloromethylthio-3-benzothiazolone11,670 RPBENZOTHIAZOL-2-ONE, 3-TRICHLOROMETHYLTHIO-2(3H)-Benzothiazolone, 3-((trichloromethyl)thio)-RefChem:3281612(3H)-Benzothiazolone, 3-((trichloromethyl)thio)-(9CI)SCHEMBL1872613DTXSID309570533-[(Trichloromethyl)sulfanyl]-1,3-benzothiazol-2(3H)-one11670RP
Show more names
3-[(Trichloromethyl)thio]benzothiazol-2(3H)-one2(3H)-Benzothiazolone, 3-[(trichloromethyl)thio]-
Database identifiers
- CAS
3567-79-1- PubChem CID
- 19121
- DTXSID
DTXSID30957053- Nikkaji
- J54.540F
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 70.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Melting point
- 74 °C · 74 °C(Solv: ethanol (64-17-5))
- Boiling point
- 334.2 · 334.2±52.0 °C(Predicted)
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- -2.51 · -2.51±0.20(Predicted)
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 3350 mg/kg 28ZEAL 4,377,1969
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
- Toxicity
- LD50 orl-mus: 3350 mg/kg 28ZEAL 4,377,1969
Chemistry & industry
Applications
UsesAgricultural chemical.
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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