1-(3-Chlorophenyl)-3-[4-(methylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde
Basic information
- CAS
618101-70-5- Standard SMILES
CSc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=O)cc1- InChIKey
DPBLBJRALIPQSA-UHFFFAOYSA-N- Molecular formula
- C17H13ClN2OS
- Average molar mass
- 328.8 g/mol
- Monoisotopic mass
- 328.0437119
Names & identifiers
- Preferred name
- 1-(3-Chlorophenyl)-3-[4-(methylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde
- IUPAC
- 1-(3-chlorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
- English name
- 1-(3-Chlorophenyl)-3-(4-(methylthio)phenyl)-1H-pyrazole-4-carbaldehyde
- Molecular formula
- C17H13ClN2OS
- Molecular weight
- 328.82
Names & synonyms
618101-70-51-(3-chlorophenyl)-3-[4-(methylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde1-(3-CHLOROPHENYL)-3-(4-(METHYLSULFANYL)PHENYL)-1H-PYRAZOLE-4-CARBALDEHYDERefChem:423651648-870-61-(3-CHLOROPHENYL)-3-(4-(METHYLTHIO)PHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE1-(3-chlorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-4-carbaldehydeAKOS024412185ST51232612SALOR-INT L321206-1EA1H-Pyrazole-4-carboxaldehyde, 1-(3-chlorophenyl)-3-[4-(methylthio)phenyl]-
Database identifiers
- CAS
618101-70-5- PubChem CID
- 3456552
- EC Number
- 648-870-6
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 376
Physicochemical properties
- Boiling point
- 523.2 · 523.2±50.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- -3.35 · -3.35±0.12(Predicted)
- Hazard statements
- 413 · H413
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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