基本情報
- CAS
186406-49-5- 標準SMILES
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=N1- InChIKey
YPEYJSNWEJMPBJ-UHFFFAOYSA-N- 分子式
- C48H18F84N3O6P3
- 平均分子量
- 2,421.5 g/mol
- 単同位体質量
- 2,420.9067119
概要
See also: Hexakis(1H,1H,8H-tetradecafluorooctyloxy)phosphazi (annotation moved to).
名称と識別子
- 優先名称
- Hexakis(1H,1H,8H-tetradecafluorooctyloxy)phosphazine
- IUPAC
- 2,2,4,4,6,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
- 英語名
- 2,2,4,4,6,6-Hexahydro-2,2,4,4,6,6-hexakis((2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)oxy)-1,3,5,2,4,6-triazatriphosphorine
- 分子式
- C48H18F84N3O6P3
- 分子量
- 2421.46
名称と別名
186406-49-5Hexakis(1H,1H,8H-tetradecafluorooctyloxy)phosphazine2,2,4,4,6,6-Hexahydro-2,2,4,4,6,6-hexakis((2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)oxy)-1,3,5,2,4,6-triazatriphosphorine;SCHEMBL8504000DTXSID70893567NS00111375Hexakis(1H,1H,8H-perfluorooctyloxy)phosphazeneHexakis((6-difluoromethylperfluorohexyl)methoxy)cyclotriphosphazene2,2,4,4,6,6-Hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)oxy]-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine2,2,4,4,6,6-Hexahydro-2,2,4,4,6,6-hexakis((2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)oxy)-1,3,5,2,4,6-triazatriphosphorine1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexahydro-2,2,4,4,6,6-hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)oxy]- (9CI)
データベース識別子
- CAS
186406-49-5- PubChem CID
- 54520126
- DTXSID
DTXSID70893567
物性
構造計算による物性
- XLogP
- 30.1
- 極性表面積
- 92.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 93
- 回転可能結合数
- 54
- 重原子数
- 144
- 形式電荷
- 0
- 複雑度
- 3,860
物理化学的性質
- 比重(密度)
- 1.84 · 1.84±0.1 g/cm3(Predicted)
- 溶解性
- DMSO (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- -9.98 · -9.98±0.50(Predicted)
- 外見
- Solid
- 色
- White to Off-White
- EPAの化学物質情報
- 1 · 1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexahydro-2,2,4,4,6,6-hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)oxy]- (186406-49-5)
化学と産業
応用分野
使用Hexakis(1H,1H,8H-tetradecafluorooctyloxy)phosphazine is a mass spectrometry calibration compound. Also used in collision cross section (CCS) measurements resulting from ion mobility-mass spectrometry (IM-MS)
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