3-nitro-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
Basic information
- CAS
302821-13-2- Standard SMILES
O=C(NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1- InChIKey
OBMQWQDMDTZWHF-UHFFFAOYSA-N- Molecular formula
- C16H13Cl3N4O4S
- Average molar mass
- 463.7 g/mol
- Monoisotopic mass
- 461.972309
Names & identifiers
- Preferred name
- 3-nitro-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
- IUPAC
- 3-nitro-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
- English name
- 3-nitro-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
- Molecular formula
- C16H13Cl3N4O4S
- Molecular weight
- 463.72
Names & synonyms
3-nitro-N-[2,2,2-trichloro-1-({[(2-hydroxyphenyl)amino]carbonothioyl}amino)ethyl]benzamideCBDivE_0017133-nitro-N-(2,2,2-trichloro-1-{[(2-hydroxyphenyl)carbamothioyl]amino}ethyl)benzamideSTK808435AKOS001605449AKOS0162884513-nitro-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide3-nitro-N-(2,2,2-trichloro-1-{[(2-hydroxyanilino)carbothioyl]amino}ethyl)benzamide302821-13-23-NITRO-N-(2,2,2-TRICHLORO-1-(3-(2-HYDROXY-PHENYL)-THIOUREIDO)-ETHYL)-BENZAMIDEBenzamide, 3-nitro-N-[2,2,2-trichloro-1-[[[(2-hydroxyphenyl)amino]thioxomethyl]amino]ethyl]-
Database identifiers
- CAS
302821-13-2- PubChem CID
- 2830007
- EC Number
- 148-492-7
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 587
Physicochemical properties
- Density
- 1.625 · 1.625±0.06 g/cm3(Predicted)
- pka
- 9.4 · 9.40±0.35(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, 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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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