CAS 35480-52-5 2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid (HCID 2736078)

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Basic information

CAS: 35480-52-5
Standard SMILES: O=C(O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N
Molecular formula: C11H8F6O4
Average molar mass: 318.17 g/mol
Monoisotopic mass: 318.0326777

Names & identifiers

Preferred name: 2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid
IUPAC: 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
English name: 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid
Molecular formula: C11H8F6O4
Molecular weight: 318.17

Names & synonyms

2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid35480-52-5FLECAINIDE ACIDBENZOIC ACID, 2,5-BIS(2,2,2-TRIFLUOROETHOXY)-ID4JP01L3WUNII-ID4JP01L3WDTXSID50371111EC 609-132-9FLECAINIDE ACID [USP IMPURITY]FLECAINIDE ACID (USP IMPURITY)RefChem:82697DTXCID70322145

Show more names

5-Bis(2Flecainide Impurity 1Flecainide EP Impurity D2,5-Di(2,2,2-Trifluoroethoxy)B2-trifluoroethoxy)benzoic acidFlecainide Acetate EP Impurity DFlecainide acetate impurity D (EP)2,5-Bis(2,2,2-trifluoroethoxy)benzo

609-132-92,5-bis(trifluoroethoxy)benzoic acidFlecainide IMpurity DMFCD00221424C11H8F6O4Flecainide acetate impurity DSCHEMBL9782912,5-Bis(2,2,2-trifluoroethoxy)benzoicAcid-d3

Database identifiers

CAS: 35480-52-5
PubChem CID: 2736078
DTXSID: DTXSID50371111

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 354

Physicochemical properties

Melting point: 119 · 119-121°C
Boiling point: 320.9 · 320.9±42.0 °C(Predicted)
Density: 1.474 · 1.474±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly, Heated)
pka: 3.06 · 3.06±0.36(Predicted)
form: Solid
color: Off-white
InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F
CAS DataBase Reference: 35480 · 35480-52-5(CAS DataBase Reference)
FDA UNII: 4 JP01L3W · ID4JP01L3W
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (93%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (93%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

Hazard information

Regulatory InformationStatus: Active Update: 21-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8008

Hazard Classes and CategoriesSkin Irrit. 2 (93%)；Eye Irrit. 2 (93%)；STOT SE 3 (90.7%)

Regulatory information

Regulatory InformationStatus: Active Update: 21-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8008

Safety data

wgk: WGK 3
hs_code: 2918999090
risk_code: 36/37/38
Signal word

Chemistry & industry

Applications · 2 items

UsesFlecainide Acetate Impurity D.

Uses2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid has been used in a variety of scientific research applications. It has been used as a reagent in the synthesis of organic compounds such as β-trifluoromethylbenzyl alcohols and β-trifluoromethylbenzyl chlorides. It has also been used as a catalyst in the synthesis of organic compounds such as α-trifluoromethylbenzyl alcohols and α-trifluoromethylbenzyl chlorides. Additionally, it has been used as a starting material in the synthesis of trifluoromethylated heterocyclic compounds such as thiazoles, oxazoles, and thiophenes.