[2-[(1-Benzamido-2,2,2-trichloroethyl)amino]-1,3-benzothiazol-6-yl] thiocyanate
Basic information
- CAS
70015-61-1- Standard SMILES
N#CSc1ccc2nc(NC(NC(=O)c3ccccc3)C(Cl)(Cl)Cl)sc2c1- InChIKey
PYHXOOBFHHBWLU-UHFFFAOYSA-N- Molecular formula
- C17H11Cl3N4OS2
- Average molar mass
- 457.8 g/mol
- Monoisotopic mass
- 455.943986
Names & identifiers
- Preferred name
- [2-[(1-Benzamido-2,2,2-trichloroethyl)amino]-1,3-benzothiazol-6-yl] thiocyanate
- IUPAC
- [2-[(1-benzamido-2,2,2-trichloroethyl)amino]-1,3-benzothiazol-6-yl] thiocyanate
- English name
- Thiocyanic acid,2-[[1-(benzoylamino)-2,2,2-trichloroethyl]amino]-6-benzothiazolyl ester
- Molecular formula
- C17H11Cl3N4OS2
- Molecular weight
- 457.78444
Names & synonyms
70015-61-1NSC327379[2-[(1-benzamido-2,2,2-trichloroethyl)amino]-1,3-benzothiazol-6-yl] thiocyanateDTXSID00318218AKOS024422845NSC-327379N-(2,2-trichloro-1-(6-thiocyanatobenzo[d]thiazol-2-ylamino)ethyl)benzamide2-((1-(BENZOYLAMINO)-2,2,2-TRICHLORO-ET)AMINO)-1,3-BENZOTHIAZOL-6-YL THIOCYANATE2-[(1-Benzamido-2,2,2-trichloroethyl)amino]-1,3-benzothiazol-6-yl thiocyanateThiocyanic acid,2-[[1-(benzoylamino)-2,2,2-trichloroethyl]amino]-6-benzothiazolyl ester
Database identifiers
- CAS
70015-61-1- PubChem CID
- 331996
- DTXSID
DTXSID00318218- EC Number
- 140-836-4
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 576
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesAcute Tox. 4 (100%)
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Compound notes
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