Perfluoroundecanoic acid (HCID 77222)

概要

Perfluoroundecanoic acid is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It is functionally related to an undecanoic acid.

名称と識別子

優先名称: Perfluoroundecanoic acid
IUPAC: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acid
現地名: ヘニコサフルオロウンデカン酸
英語名: Perfluoroundecanoic acid
分子式: C11HF21O2
分子量: 564.09

名称と別名

Perfluoroundecanoic acid2058-94-8Henicosafluoroundecanoic acid2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acidPerfluoro-n-undecanoic acidDTXSID8047553Undecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosafluoro-PFUnDACHEBI:834932,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosafluoroundecanoic acidC11-PFAPFUA compound

名称をさらに表示

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-ヘニコサフルオロウンデカン酸ペルフルオロウンデカン酸ヘニコサフルオロウンデカン酸パフルオロウンデカン酸ヘンエイコサフルオロウンデカン酸パーフルオロウンデカン酸(PFUNDA) 50 UG/MLメタノール液パーフルオロウンデカン酸ヘンイコサフルオロウンデカン酸ペルフルオロ-ｎ-ウンデカン酸PFUNAPerfluoroundecanoicacid96%perfluoro-n-undecanoicacidPerfluoroundecanoic acid 96%Perfluorodecanoic acid (PFUnA)HeneicosafluoroundecanoicAcid>

RefChem:171686PFUnA perfluoroundecanoic acidPerfluoroundecanoic acid (PFUA; PFUnDA)218-165-4heneicosafluoroundecanoic acidMFCD00153268PFUdAC11HF21O2

データベース識別子

CAS: 2058-94-8
PubChem CID: 77222
DTXSID: DTXSID8047553
ChEMBL: CHEMBL3188332
ChEBI: CHEBI:83493
UNII: JPZ6FNL628
EC Number: 218-165-4
Nikkaji: J298.676K

物性

構造計算による物性

XLogP: 6.9
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 23
回転可能結合数: 9
重原子数: 34
形式電荷: 0
複雑度: 789

実験および物理化学的性質

Chemical Classes · 2 件

Ionic Liquids

Ionic Liquids -> Fluorinated Ionic Liquids

PFAS · 6 件

PFAS -> Perfluorocarboxylic acids

PFAS -> Perfluoroalkyl acids (PFAAs)

PFAS -> Other/unspecified

PFAS -> OECD Category

PFAS

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure-1.65 ± 0.02 [log Psd at 298.15 K (Pa)]

Collision Cross Section · 2 件

182.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

266.81 Å² [2M-H]-

Enthalpy of Sublimation110.5 ± 3.0 [ΔsubHb (kJ/mol) at 297.8-332.5 K]

物理化学的性質

融点: 96 · 96-101 °C(lit.)
沸点: 160 °C60 · 160 °C60 mm Hg(lit.)
比重(密度): 1.7568 · 1.7568 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: powder to crystal
酸解離定数(Pka): 0.52 · 0.52±0.10(Predicted)
色: White to Almost white
Henry's Law Constant: 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Arp et al. (2006)
InChI: 1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
InChIKey: SIDINRCMMRKXGQ-UHFFFAOYSA-N
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
EPAの化学物質情報: 2 · Undecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosafluoro- (2058-94-8)

化学的性質

化学的特性Perfluoroundecanoic acid exists as a colorless solid. Perfluoroundecanoic acid has the ability to react with oxidizing agents. Upon decomposition, PFUnA can form carbon oxides and hydrogen fluoride.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Hazard Traits - Bioaccumulation; Environmental Persistence

Restricted substance: Henicosafluoroundecanoic acid

Substance: Henicosafluoroundecanoic acid

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

毒性情報

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

RAIS Toxicity Values · 2 件

0.0003

WI Current

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 件

1.90e+01

2.50e+02

6.00e+00

4.00e-03

4.50e-02

3.00e-04

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 件

5.70e+01

7.40e+02

1.80e+01

4.00e-03

3.00e-04

Volatile

安全データ

wgk: 3
ridadr: 3261
hs_code: 29159000
risk_code: 20/21/22-36/38
化審法: (2)-1182, (2)-2659, (2)-2658
hazard_code: Xn,Xi,C
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: IRRITANT, CORROSIVE
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

Uses · 2 件

non-polymer PFAS -> Coatings, Paints and Varnishes -> Coatings in general

• Detected in fire-fighter textiles [Ref: Peaslee2020]

Use Classification · 3 件

PFAS -> PFcarboxylic acids (PFCA)

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

PFAS

応用分野 · 4 件

用途有機合成原料。

用途フッソ樹脂の製造・添加物

使用Perfluoroundecanoic acid (PFUnA, perfluoro-n-undecanoic acid, henicosafluoroundecanoic acid) is an eleven-carbon compound in the perfluoroalkyl family of chemicals. Perfluoroundecanoic acid is used in a variety of applications, including in stain- and grease-proof coatings on food packages, furniture, upholstery, and carpet. Like many other perfluoroalkyl compounds, PFUnA persists in the environment due to its long carbon chain. Some research related to PFUnA has been conducted but additional inquiry is recommended for better understanding of how the chemical interacts with organisms and the environment.

一般的な説明Perfluoroundecanoic acid belongs to the class of persistent perfluorinated compounds, found in environmental and biological samples. They are used in various commercial applications such as in firefighting foams, detergents, insecticides, paper, food containers as well as to produce photographic films and manufacture fat- and water-resistant fabrics, etc.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

補足説明

定義ChEBI: A fluoroalkanoic acid that is perfluorinated undecanoic acid.

ヘニコサフルオロウンデカン酸

基本情報

概要