CAS 6401-01-0 1H,1H-Heptafluorobutyl trifluoromethanesulphonate (HCID 2774894)

基本情報

CAS: 6401-01-0
標準SMILES: O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIKey: NFLLLSBGBGDVEO-UHFFFAOYSA-N
分子式: C5H2F10O3S
平均分子量: 332.12 g/mol
単同位体質量: 331.95649712

名称と識別子

優先名称: 1H,1H-Heptafluorobutyl trifluoromethanesulphonate
IUPAC: 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate
英語名: 1H,1H-HEPTAFLUOROBUTYL TRIFLATE
分子式: C5H2F10O3S
分子量: 332.12

名称と別名

1H,1H-Heptafluorobutyl trifluoromethanesulphonateRefChem:437648828-274-46401-01-02,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate1H,1H-Heptafluorobutyl triflate1H,1H-Heptafluorobutyl trifluoromethanesulfonateMFCD02093339C5H2F10O3SA834610SCHEMBL2434048DTXSID70379255

名称をさらに表示

1H,1H-Heptafluorobutyltrifluoromethanesulphonate97%1H,1H-Heptafluorobutyl trifluoromethanesulphonate 97%2,2,3,3,4,4,4-HEPTAFLUOROBUTYL TRIFLUOROMETHANESULPHONATEMethanesulfonic acid, 1,1,1-trifluoro-, 2,2,3,3,4,4,4-heptafluorobutyl ester

trifluoromethanesulfonic acid 2,2,3,3,4,4,4-heptafluorobutyl ester2,2,3,3,4,4,4-heptakis(fluoranyl)butyl tris(fluoranyl)methanesulfonateAKOS007930420Methanesulfonic acid, trifluoro-, 2,2,3,3,4,4,4-heptafluorobutyl esterSY533960NS001112192,2,3,3,4,4,4-Heptafluorobutyltrifluoromethane sulfonate2,2,3,3,4,4,4-Heptafluorobutyltrifluoromethane-sulfonate

データベース識別子

CAS: 6401-01-0
PubChem CID: 2774894
DTXSID: DTXSID70379255
EC Number: 828-274-4

物性

構造計算による物性

XLogP: 3.3
極性表面積: 51.8 Å²
水素結合供与体数: 0
水素結合受容体数: 13
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 412

実験および物理化学的性質

PFAS · 2 件

PFAS -> Other/unspecified

PFAS -> OECD Category

物理化学的性質

沸点: 118 · 118-120/732mm
比重(密度): 1.72 · 1.720±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
屈折率: 1.302 · 1.302
外見: liquid
色: Clear
InChI: 1S/C5H2F10O3S/c6-2(7,3(8,9)4(10,11)12)1-18-19(16,17)5(13,14)15/h1H2
InChIKey: NFLLLSBGBGDVEO-UHFFFAOYSA-N
SMILES: FC(F)(F)[S](=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F
EPAの化学物質情報: 1 H,1H-Heptafluorobutyl · 1H,1H-Heptafluorobutyl triflate (6401-01-0)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, 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

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: WGK 3
hs_code: 2904100090
hazard_code: C,T
hazard_note: Corrosive/Toxic
hazard_class: TOXIC, CORROSIVE
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials