りん酸ビス[2-(パーフルオロヘキシル)エチル]
6:2 diPAP
基本情報
- CAS
57677-95-9- 標準SMILES
O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
ZDYYWMSLMLTXDM-UHFFFAOYSA-N- 分子式
- (O)P(OH)(OCH2CH2C6F13)2
- 平均分子量
- 790.17 g/mol
- 単同位体質量
- 789.982328
概要
Bisperfluorooctyl phosphate is a dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has a role as a xenobiotic and an environmental contaminant. It is a dialkyl phosphate and an organofluorine compound.
名称と識別子
- 優先名称
- 6:2 diPAP
- IUPAC
- bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
- 現地名
- りん酸ビス[2-(パーフルオロヘキシル)エチル]
- 英語名
- Bis[2-(perfluorohexyl)ethyl] Phosphate
- 分子式
- C16H9F26O4P
- 分子量
- 790.17
名称と別名
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-octanol) hydrogen phosphate6:2 diPAP1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, 1,1'-(hydrogen phosphate)RefChem:111346657677-95-9Bis[2-(perfluorohexyl)ethyl] PhosphateUNII-KL1LI0INZDbisperfluorooctyl phosphatebis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphateBis[2-(perfluorohexyl)ethyl]phosphateKL1LI0INZD6:2 Fluorotelomer phosphate diester
名称をさらに表示
りん酸ビス[2-(パーフルオロヘキシル)エチル]Perfluorooctane Sulphonate Impurity 65Bis[1H,1H,2H,2H-Perfluorooctane] phosphateBis[2-(perfluorohexyl)ethyl] phosphate 50 μg/mL in MethanolBis[2-(perfluorohexyl)ethyl]phosphate (6:2-DiPAP), 100 μg/mL in Acetonitrile
6:2FTOHdiPAPsFTOHdiPAPs m+n=126:2FTOHdiPAPs m+n=12SCHEMBL6158577C16H9F26O4PCHEBI:83539DTXSID50561590
物性
構造計算による物性
- XLogP
- 8.6
- 極性表面積
- 55.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 30
- 回転可能結合数
- 16
- 重原子数
- 47
- 形式電荷
- 0
- 複雑度
- 1,050
実験および物理化学的性質
PFAS
PFAS -> Perfluoroalkylphosphates/phosphinates/phosphate esters
PFAS -> Identified in migrating and extractable food contact chemical data
PFAS -> PF-Phosphate di- esters (diPAP)
PFAS -> Fluorotelomer based substances
PFAS -> non-polymer
PFAS -> Perfluorophosphates
Collision Cross Section233.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]
物理化学的性質
- 融点
- 62 · 62-64°C
- 貯蔵温度
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- 溶解性
- DMSO（微量、加熱、超音波処理）、メタノール（微量）
- 外見
- 個体
- 色
- ホワイトからオフホワイト
- 安定性
- 吸湿性
- InChIKey
- ZDYYWMSLMLTXDM-UHFFFAOYSA-N
- SMILES
- P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=O
- EPAの化学物質情報
- 6 · 6:2 Fluorotelomer phosphate diester (57677-95-9)
化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Regulatory InformationHazard Traits - Hazard Trait Undefined
Hazard Classes and CategoriesAcute Tox. 4 (100%)
化学と産業
用途と製造
Uses
non-polymer PFAS -> Personal Care products and cosmetics -> Cosmetics and personal care products in general
• Detected in cosmetics [Ref: https://doi.org/10.1039/c8em00368h]
Use Classification
PFAS -> Perfluorophosphates
PFAS (m:2/n:2 FTOH di-substituted phosphates, m=n=6)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
PFAS -> PF-Phosphate di- esters (diPAP)
応用分野
使用Fluoro phosphate
補足説明
定義ChEBI: A dialkyl phosphate in which the alkyl group specified is perfluorooctyl.
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…