CAS 790254-33-0 1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde (HCID 19619552)

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Basic information

CAS: 790254-33-0
Standard SMILES: O=Cc1cnn(CC(F)(F)F)c1
InChIKey: VQPTUBCFXLQPOY-UHFFFAOYSA-N
Molecular formula: C6H5F3N2O
Average molar mass: 178.11 g/mol

Names & identifiers

Preferred name: 1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde
IUPAC: 1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
English name: 1-(2,2,2-Trifluoro-ethyl)-1H-pyrazole-4-carbaldehyde
Molecular formula: C6H5F3N2O
Molecular weight: 178.11

Names & synonyms

1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde790254-33-0RefChem:420138841-396-21-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehydeMFCD08696335SCHEMBL33197421-(2,2,2-Trifluoro-ethyl)-1H-pyrazole-4-carbaldehydeQGB25433SBB020660STK349081AKOS000308156

Show more names

1H-Pyrazole-4-carboxaldehyde, 1-(2,2,2-trifluoroethyl)-

CS-0230760ST45134575EN300-105517H29053A1-21717F8880-8892Z1008032154

Database identifiers

CAS: 790254-33-0
PubChem CID: 19619552
EC Number: 841-396-2

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 171

Physicochemical properties

Boiling point: 207.6 · 207.6±40.0 °C(Predicted)
Density: 1.39 · 1.39±0.1 g/cm3(Predicted)
pka: -0.63 · -0.63±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H302-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H302-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362