2-[2-(ヘプタフルオロプロポキシ)-1,1,2,3,3,3-ヘキサフルオロプロポキシ]-2,3,3,3-テトラフルオロプロピオン酸

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

基本情報

標準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
分子式: C2F5(CF2OCF(CF3))2COOH
平均分子量: 496.07 g/mol
単同位体質量: 495.96033825

概要

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.

名称と識別子

優先名称: 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
現地名: 2-[2-(ヘプタフルオロプロポキシ)-1,1,2,3,3,3-ヘキサフルオロプロポキシ]-2,3,3,3-テトラフルオロプロピオン酸
英語名: Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid
分子式: C9HF17O4
分子量: 496.07

名称と別名

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

名称をさらに表示

2,4,4,5,7,7,8,8,9,9,9-ウンデカフルオロ-2,5-ビス(トリフルオロメチル)-3,6-ジオキサノナン酸2-[2-(ヘプタフルオロプロポキシ)ヘキサフルオロプロポキシ]テトラフルオロプロピオン酸2-[2-(ヘプタフルオロプロポキシ)-1,1,2,3,3,3-ヘキサフルオロプロポキシ]-2,3,3,3-テトラフルオロプロピオン酸2-[2-(ヘプタフルオロプロポキシ)ヘキサフルオロプロポキシ]テトラフルオロプロパン酸パーフルオロ-2,5-ジメチル-3,6-ジオキサノナン酸2,3,3,3-テトラフルオロ-2-[1,1,2,3,3,3-ヘキサフルオロ-2-(1,1,2,2,3,3,3-ヘプタフルオロプロポキシ)プロポキシ]プロパン酸2,5-ビス(トリフルオロメチル)-2,4,4,5,7,7,8,8,9,9,9-ウンデカフルオロ-3,6-ジオキサノナン酸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]-

データベース識別子

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

物性

構造計算による物性

XLogP: 5.7
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 21
回転可能結合数: 7
重原子数: 30
形式電荷: 0
複雑度: 647

実験および物理化学的性質

PFAS · 6 件

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]

物理化学的性質

沸点: 263.2 · 263.2±40.0 °C(Predicted)
比重(密度): 1.736 · 1.736
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Oil
酸解離定数(Pka): -1.26 · -1.26±0.10(Predicted)
色: 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の化学物質情報: 2 · Propanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]- (13252-14-7)

化学的性質

化学的特性colorless to clear liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H314

化学と産業

用途と製造

Uses · 2 件

• Processing aid for PVDF [Ref: https://doi.org/10.1021/acs.est.7b02259]

non-polymer PFAS -> Chemical Industry -> Fluoropolymer processing aid for polytetrafluoroethylene (PTFE)

Use Classification · 2 件

PFAS -> PFalkylether carboxylic acids (PFECA)

PFAS (per- and polyfluoroalkyl substances) -> OECD Category

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