トリフルオロメタンスルホン酸2,2-ジフルオロエチル

2,2-Difluoroethyl trifluoromethanesulfonate

HCID 2774089

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 74427-22-8
標準SMILES: O=S(=O)(OCC(F)F)C(F)(F)F
InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N
分子式: C3H3F5O3S
平均分子量: 214.11 g/mol
単同位体質量: 213.97230606

名称と識別子

優先名称: 2,2-Difluoroethyl trifluoromethanesulfonate
IUPAC: 2,2-difluoroethyl trifluoromethanesulfonate
現地名: トリフルオロメタンスルホン酸2,2-ジフルオロエチル
英語名: 2,2-Difluoroethyl trifluoromethanesulfonate
分子式: C3H3F5O3S
分子量: 214.11

名称と別名

2,2-difluoroethyl trifluoromethanesulfonateRefChem:441162674-866-974427-22-82,2-Difluoroethyl triflateMFCD020933422,2-difluoroethyltrifluoromethanesulphonatetrifluoromethanesulfonic acid 2,2-difluoroethyl ester2,2-difluoroethyl trifluoromethanesulphonateDTXSID30378880Methanesulfonic acid,1,1,1-trifluoro-, 2,2-difluoroethyl ester2,2-difluoroethyltrifluoromethanesulfonate

名称をさらに表示

トリフルオロメタンスルホン酸2,2-ジフルオロエチル2,2-ジフルオロエチルトリフラートDK883DKSI046DKFELEX02352,2-Difluoro-ethyl 1,1,1- triflate2-DIFLUOROETHYL TRIFLUOROMETHANESULFONATE2,2-Difluoroethyltrifluoromethanesulphonate98%

C3H3F5O3Sdifluorethyltriflatedifluoroethyl triflateMethanesulfonic acid, trifluoro-, 2,2-difluoroethyl esterSCHEMBL145453SBB094915AKOS005762882CS-W023132

データベース識別子

CAS: 74427-22-8
PubChem CID: 2774089
DTXSID: DTXSID30378880
EC Number: 674-866-9
Nikkaji: J969.265G

物性

構造計算による物性

XLogP: 1.7
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: 8
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 223

物理化学的性質

沸点: 118 · 118-120°C
比重(密度): 1.615 · 1.6150
屈折率: 1.33 · 1.3300-1.3340
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: clear liquid
色: Colorless to Light yellow
InChI: InChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2
InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N
SMILES: C(F)(F)(F)S(OCC(F)F)(=O)=O
EPAの化学物質情報: 2 · 2,2-Difluoroethyl triflate (74427-22-8)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (88.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

安全データ

ridadr: 2810
hs_code: 29159000
risk_code: 20/21/22-36/37/38-23/24/25
消防法: 危-4-2-III
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 23-26-36-63-45-36/37/39
hazard_class: IRRITANT-HARMFUL
packing_group: II

化学と産業

応用分野

使用2,2-Difluoroethyl Triflate is used to prepare kinesin spindle protein inhibitors for treatment of taxane-refractory cancer. It is also used to synthesize MexAB-OprM specific efflux pump inhibitors in Pseudomonas aeruginosa.