CAS 76579-46-9 4-(2,2,2-Trifluoroethoxy)benzaldehyde (HCID 4770946)

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Basic information

CAS: 76579-46-9
Standard SMILES: O=Cc1ccc(OCC(F)(F)F)cc1
InChIKey: VQGWQLMGMVUITG-UHFFFAOYSA-N
Molecular formula: C9H7F3O2
Average molar mass: 204.15 g/mol

Names & identifiers

Preferred name: 4-(2,2,2-Trifluoroethoxy)benzaldehyde
IUPAC: 4-(2,2,2-trifluoroethoxy)benzaldehyde
English name: 4-(2,2,2-trifluoroethoxy)benzaldehyde
Molecular formula: C9H7F3O2
Molecular weight: 204.15

Names & synonyms

4-(2,2,2-trifluoroethoxy)benzaldehyde76579-46-9RefChem:510590822-768-34-(2,2,2-trifluoroethoxy)-benzaldehydeMFCD074327924-trifluoroethoxybenzaldehydeBDA57946p-(2,2,2-trifluoroethoxy)benzaldehyde4-(2,2,2-Trifluoro-ethoxy)-benzaldehydeCS-0434703C78450

Show more names

Benzaldehyde, 4-(2,2,2-trifluoroethoxy)-4-(2,2,2-trifluoroethoxy)benzaldehyde - [AC80373]

A1-02143SCHEMBL245370STL584027AKOS0001962894-(2,2,2-trifluoroethoxyl)benzaldehydeAS-94262Z295EN300-40892

Database identifiers

CAS: 76579-46-9
PubChem CID: 4770946
EC Number: 822-768-3
Nikkaji: J3.497.403I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 183

Experimental & physicochemical properties

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physicochemical properties

storage temp.: Store at Room Tem.
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H335-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
HS Code: 2912490090 · 2912490090

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)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2912490090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H335-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501