Basic information
- CAS
618099-01-7- Standard SMILES
O=Cc1cn(-c2ccc(Cl)cc2)nc1-c1ccc2c(c1)OCCO2- InChIKey
CSBFNXIMTWXOMD-UHFFFAOYSA-N- Molecular formula
- C18H13ClN2O3
- Average molar mass
- 340.8 g/mol
- Monoisotopic mass
- 340.06147
Names & identifiers
- Preferred name
- 1-(4-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxaldehyde
- IUPAC
- 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carbaldehyde
- English name
- 1-(4-Chlorophenyl)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrazole-4-carbaldehyde
- Molecular formula
- C18H13ClN2O3
- Molecular weight
- 340.76
Names & synonyms
618099-01-7DTXSID3011291091-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldehyde1-(4-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxaldehydeRefChem:425255DTXCID701560604648-877-41-(4-CHLOROPHENYL)-3-(2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-1H-PYRAZOLE-4-CARBALDEHYDEAKOS024412171SALOR-INT L321028-1EA1H-Pyrazole-4-carboxaldehyde, 1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-
Database identifiers
- CAS
618099-01-7- PubChem CID
- 3854094
- DTXSID
DTXSID301129109- EC Number
- 648-877-4
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 531.8 · 531.8±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- -3.23 · -3.23±0.10(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
Chemistry & industry
Suppliers4 total
Dr. Jagath Reddy's Heterocyclics[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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