Ethyl 3-(4-fluorophenyl)-1h-pyrazole-5-carboxylate

HCID 583549

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Basic information

CAS: 866588-11-6
Standard SMILES: CCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: XYKNUKFAXFVJRH-UHFFFAOYSA-N
Molecular formula: C12H11FN2O2
Average molar mass: 234.23 g/mol
Monoisotopic mass: 234.08045581

Names & identifiers

Preferred name: Ethyl 3-(4-fluorophenyl)-1h-pyrazole-5-carboxylate
IUPAC: ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
English name: 3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid ethyl ester
Molecular formula: C12H11FN2O2
Molecular weight: 234.23

Names & synonyms

ethyl 3-(4-fluorophenyl)-1h-pyrazole-5-carboxylate866588-11-6Ethyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate3-(4-fluorophenyl)-1h-pyrazole-5-carboxylic acid ethyl esterMFCD08445938Ethyl 5-[p-fluorophenyl]pyrazole-3-carboxylateSCHEMBL2824803SCHEMBL3501972DTXSID70342646MFCD18118477AKOS005265211AKOS005265233

Show more names

Ethyl 3-(4-Fluorophenyl)-1h-pyrazole-5-carboxylic acid5-(4-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid ethyl esterethyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate - [AC78675]1H-Pyrazole-3-carboxylic acid, 5-(4-fluorophenyl)-, ethyl ester

AS-71006SY122859DB-124806CS-0037615ST51079201ethyl 5-(4-fluorophenyl)pyrazole-3-carboxylateF033561Ethyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate #

Database identifiers

CAS: 866588-11-6
PubChem CID: 583549
DTXSID: DTXSID70342646
EC Number: 675-549-8
Nikkaji: J2.453.201A、J3.289.410K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 55 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 267

Physicochemical properties

Melting point: 188 · 188-189 °C
Boiling point: 424.2 · 424.2±35.0 °C(Predicted)
Density: 1.266 · 1.266±0.06 g/cm3(Predicted)
pka: 10.08 · 10.08±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933199090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362