Methyl 2-{[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
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Basic information
- CAS
321553-50-8- Standard SMILES
COC(=O)c1ccccc1Sc1c(C=O)c(C(F)(F)F)nn1C- InChIKey
LXJSPNAOHFGHSS-UHFFFAOYSA-N- Molecular formula
- C14H11F3N2O3S
- Average molar mass
- 344.31 g/mol
- Monoisotopic mass
- 344.04424788
Names & identifiers
- Preferred name
- Methyl 2-{[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
- IUPAC
- methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
- English name
- 5-[(2-Methoxycarbonyl)phenylthio]-1-methyl-3-(trifluoromethyl)pyrazole4-carboxaldehyde 97%
- Molecular formula
- C14H11F3N2O3S
- Molecular weight
- 344.31
Names & synonyms
321553-50-8Methyl 2-{[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylateMethyl 2-((4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)thio)benzoateMFCD00140853methyl 2-[4-formyl-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylbenzoate5-[(2-Methoxycarbonyl)phenylthio]-1-methyl-3-(trifluoromethyl)pyrazole4-carboxaldehydeMethyl 2-([4-formyl-1-methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]sulfanyl)benzenecarboxylateLXJSPNAOHFGHSS-UHFFFAOYSA-NAKOS0050702353F-384SCS-0333037methyl 2-{[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzoate
Show more names
5-[(2-Methoxycarbonyl)phenylthio]-1-methyl-3-(trifluoromethyl)pyrazole4-carboxaldehyde97%5-[(2-Methoxycarbonyl)phenylthio]-1-methyl-3-(trifluoromethyl)pyrazole4-carboxaldehyde 97%Benzoic acid, 2-[[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thio]-, methyl ester
Methyl2-((4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)thio)benzoate
Database identifiers
- CAS
321553-50-8- PubChem CID
- 2775411
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 86.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Melting point
- 158 · 158~160℃
- Boiling point
- 418.6 · 418.6±45.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- -3.74 · -3.74±0.10(Predicted)
- HS Code
- 2933199090 · 2933199090
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
- hs_code
- 2933199090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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