CAS 36663-00-0 3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde (HCID 703492)

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Basic information

CAS: 36663-00-0
Standard SMILES: O=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: FTUHJYUSTWIPBN-UHFFFAOYSA-N
Molecular formula: C16H11ClN2O
Average molar mass: 282.72 g/mol
Monoisotopic mass: 282.0559907

Names & identifiers

Preferred name: 3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 3-(4-chlorophenyl)-1-phenylpyrazole-4-carbaldehyde
English name: 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
Molecular formula: C16H11ClN2O
Molecular weight: 282.72

Names & synonyms

3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde36663-00-0EINECS 253-151-1DTXSID00190117RefChem:492859DTXCID10112608253-151-13-(4-chlorophenyl)-1-phenylpyrazole-4-carbaldehydeC16H11ClN2OMFCD019210723-(4-Chlorophenyl)-1-phenyl-pyrazole-4-carbaldehydeCBMicro_034108

Show more names

1H-Pyrazole-4-carboxaldehyde, 3-(4-chlorophenyl)-1-phenyl-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde(SALTDATA: FREE)

1-Phenyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehydeCHEMBL2397430SCHEMBL10579042EBC-03799SBB004441STK411018AKOS000115318AS-35693

Database identifiers

CAS: 36663-00-0
PubChem CID: 703492
DTXSID: DTXSID00190117
ChEMBL: CHEMBL2397430
EC Number: 253-151-1

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 324

Physicochemical properties

Melting point: 110 · 110-113 °C(Solv: water (7732-18-5))
Boiling point: 465.5 · 465.5±35.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
pka: -3.5 · -3.50±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 261 · P261-P280-P305+P351+P338-P304+P340-P405-P501

Safety & regulation

GHS classification

GHS Classification · 3 items

H413 (97.5%): 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 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.