[[1-Methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate
Basic information
- CAS
866038-78-0- Standard SMILES
CN1N=C(C(F)(F)F)C(=NOC(=O)c2ccc(Cl)cc2Cl)C1=O- InChIKey
KGBKVVNHUVFUHA-UHFFFAOYSA-N- Molecular formula
- C12H6Cl2F3N3O3
- Average molar mass
- 368.09 g/mol
- Monoisotopic mass
- 366.9738309
Names & identifiers
- Preferred name
- [[1-Methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate
- IUPAC
- [[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate
- English name
- 4-{[(2,4-dichlorobenzoyl)oxy]imino}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
- Molecular formula
- C12H6Cl2F3N3O3
- Molecular weight
- 368.1
Names & synonyms
AKOS0302449524-{[(2,4-dichlorobenzoyl)oxy]imino}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one1H-Pyrazole-4,5-dione, 1-methyl-3-(trifluoromethyl)-, 4-[O-(2,4-dichlorobenzoyl)oxime]
Database identifiers
- CAS
866038-78-0- PubChem CID
- 4256767
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 580
Physicochemical properties
- Boiling point
- 381.1 · 381.1±52.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- -4.15 · -4.15±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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