3,5-Di-tert-butylphenyl trifluoromethanesulfonate

HCID 14938656CAS 155064-25-8

基本情報

標準SMILES: CC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)c1
InChIKey: NMKZEDAODGHHEC-UHFFFAOYSA-N
分子式: C15H21F3O3S
平均分子量: 338.4 g/mol
単同位体質量: 338.11635019

名称と識別子

優先名称: 3,5-Di-tert-butylphenyl trifluoromethanesulfonate
IUPAC: (3,5-ditert-butylphenyl) trifluoromethanesulfonate
英語名: 3,5-Di-tert-butylphenyl trifluoromethanesulfonate
分子式: C15H21F3O3S
分子量: 338.39

名称と別名

155064-25-83,5-Di-tert-butylphenyl trifluoromethanesulfonateDTXSID50565755RefChem:271539DTXCID60516531622-842-33,5-Bis(2-Methyl-2-Propanyl)Phenyl Trifluoromethanesulfonate(3,5-ditert-butylphenyl) trifluoromethanesulfonateSCHEMBL17235403,5-di-tert-butylphenyl triflateAKOS0159163703 5-DI-TERT-BUTYLPHENYL TRIFLUOROMETHAN&

名称をさらに表示

3,5-bis(1,1-dimethylethyl)phenyl trifluoromethanesulfonateMethanesulfonic acid, 1,1,1-trifluoro-, 3,5-bis(1,1-dimethylethyl)phenyl ester

データベース識別子

CAS: 155064-25-8
PubChem CID: 14938656
DTXSID: DTXSID50565755
EC Number: 622-842-3
Nikkaji: J2.547.853C

物性

構造計算による物性

XLogP: 6
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: 6
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 456

物理化学的性質

融点: 24 · 24-29 °C(lit.)
沸点: 327.2 · 327.2±42.0 °C(Predicted)
比重(密度): 1.19 · 1.190±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36
hazard_code: Xi
safety_code: 26

化学と産業

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