2,3,3,3-Tetrafluor-2-[1,1,2,3,3,3-hexafluor-2-(heptafluorpropoxy)propoxy]propionsure

2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy)propanoic acid

HCID 93076CAS 13252-14-7

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Grundinformationen

Standard-SMILES: O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIKey: OIVQVBDAMYDDEM-UHFFFAOYSA-N
Summenformel: C2F5(CF2OCF(CF3))2COOH
Durchschnittliche Molmasse: 496,07 g/mol
Monoisotopische Masse: 495,96033825

Überblick

Hexafluoropropylene oxide trimer acid is a polyfluoroalkyl substance with formula C9HF17O4. It is an environmental contaminant found in drinking water, food, and human blood samples at low levels. It enters the environment through wastewater treatment plants or by atmospheric deposition and causes health effects in laboratory animals and humans leading to changes in thyroid hormone levels, decreased fertility rates, increased cholesterol levels, liver damage, and developmental toxicity. It has a role as a hepatotoxic agent, a cardiotoxic agent, an apoptosis inducer and an environmental contaminant. It is a polyfluoroalkyl substance, a monocarboxylic acid and a diether.

Namen und Bezeichner

Bevorzugter Name: 2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy)propanoic acid
IUPAC: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoic acid
Lokaler Name: 2,3,3,3-Tetrafluor-2-[1,1,2,3,3,3-hexafluor-2-(heptafluorpropoxy)propoxy]propionsure
Englischer Name: Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid
Summenformel: C9HF17O4
Molmasse: 496.07

Namen und Synonyme

13252-14-7Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(perfluoropropoxy)propoxy)propanoic acid2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoic acidx70-540-3DTXSID008924426SY93D73SN2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy)propionic acidPropanoic acid, 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy)-X-70-540-3Propanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(perfluoropropoxy)propoxy]propanoic Acid

Weitere Namen anzeigen

3-tetrafluoro-Einecs 236-237-3Perfluoro-2,5-dimethyl-3,6-dioxanPerfluoro-2,5-dimethyl-3,6-dioxanonanoicHeptafluoropropoxy)propoxy]propanoic acidHeptadecafluoro-(2,5-dimethyl-3,6-dioxanonanoic)-acid

2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy)propanoic acidRefChem:860217DTXCID701033479HFPO-TrA perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid236-237-3MFCD00236701Perfluoro(2,5-dimethyl-3,6-dioxanonanoic)acidPropanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-

Datenbank-Bezeichner

CAS: 13252-14-7
PubChem CID: 93076
DTXSID: DTXSID00892442
ChEMBL: CHEMBL2008207
ChEBI: CHEBI:230529
UNII: 6SY93D73SN
EC Number: 236-237-3
Nikkaji: J120.461K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,7
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 21
Frei drehbare Bindungen: 7
Schwere Atome: 30
Formalladung: 0
Komplexität: 647

Experimentelle und physikochemische Eigenschaften

PFAS · 6 Einträge

PFAS -> Perfluoroethercarboxylic acids

PFAS -> PFAS with analytical method available

PFAS -> Other/unspecified

PFAS -> Per- and Polyfluoroalkyl ether

PFAS -> PFalkylether carboxylic acids (PFECA)

PFAS -> non-polymer

Collision Cross Section240.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

Physikochemische Eigenschaften

Siedepunkt: 263.2 · 263.2±40.0 °C(Predicted)
Dichte: 1.736 · 1.736
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: -1.26 · -1.26±0.10(Predicted)
Farbe: Colourless
InChI: InChI=1S/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)
InChIKey: OIVQVBDAMYDDEM-UHFFFAOYSA-N
SMILES: C(O)(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
EPA chemische Informationen: 2 · Propanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]- (13252-14-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P233, P260, P264, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P342+P316, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.