기본 정보
- 표준 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- 분자식
- C2F5(CF2OCF(CF3))2COOH
- 평균 분자량
- 496.07 g/mol
- 단동위원소 질량
- 495.96033825
개요
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.
이름 및 식별자
- 우선 이름
- 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
- 현지명
- 퍼플루오로-2,5-디메틸-3,6-디옥사노난산
- 영어명
- Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid
- 분자식
- C9HF17O4
- 분자량
- 496.07
이름 및 동의어
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
이름 더 보기
퍼플루오로-2,5-디메틸-3,6-디옥사노난산3-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]-
데이터베이스 식별자
- CAS
13252-14-7- PubChem CID
- 93076
- DTXSID
DTXSID00892442- ChEMBL
CHEMBL2008207- ChEBI
CHEBI:230529- UNII
- 6SY93D73SN
- EC Number
- 236-237-3
- Nikkaji
- J120.461K
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 647
실험 및 물리화학적 성질
PFAS
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 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]
물리화학적 성질
- 끓는 점
- 263.2 · 263.2±40.0 °C(Predicted)
- 밀도
- 1.736 · 1.736
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- -1.26 · -1.26±0.10(Predicted)
- 색상
- 무색
- 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
- 2 · Propanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]- (13252-14-7)
화학적 성질
colorless to clear liquid
안전 및 규제
GHS 분류
GHS Classification
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.
유해성 정보
Hazard Classes and CategoriesSkin Corr. 1B (100%)
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H314
화학 및 산업
용도 및 제조
Uses
• 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
PFAS -> PFalkylether carboxylic acids (PFECA)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
공급사50 곳
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
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上海比阳实业有限公司+86-21-52699951; +8613917686115 · [email protected]
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金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
Watson Biotechnology Co.,Ltd+86-18186686046 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
上海泰坦科技股份有限公司18616708014 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
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