4-Nitrophenyl sulfurofluoridate

HCID 12756929CAS 51451-34-4

基本情報

標準SMILES: O=[N+]([O-])c1ccc(OS(=O)(=O)F)cc1
InChIKey: ICXNXTKCSQTYEN-UHFFFAOYSA-N
分子式: C6H4FNO5S
平均分子量: 221.17 g/mol

名称と識別子

優先名称: 4-Nitrophenyl sulfurofluoridate
IUPAC: 1-fluorosulfonyloxy-4-nitrobenzene
英語名: Sulfuryl fluoride, 4-nitrophenyl ester
分子式: C6H4FNO5S
分子量: 221.16

名称と別名

4-NITROPHENYL SULFUROFLUORIDATE51451-34-4SCHEMBL173181714-Nitrophenyl fluorosulfate, 95%4-Nitrophenyl fluorosulfate 95%Sulfuryl fluoride, 4-nitrophenyl ester

データベース識別子

CAS: 51451-34-4
PubChem CID: 12756929
EC Number: 809-276-4
Nikkaji: J396.947I

物性

構造計算による物性

XLogP: 1.8
極性表面積: 97.6 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: 2
重原子数: 14
形式電荷: 0
複雑度: 297

物理化学的性質

沸点: 156 °C · 156 °C(Press: 19 Torr)
比重(密度): 1.635 · 1.635±0.06 g/cm3(Predicted)
外見: liquid
InChI: 1S/C6H4FNO5S/c7-14(11,12)13-6-3-1-5(2-4-6)8(9)10/h1-4H
InChIKey: ICXNXTKCSQTYEN-UHFFFAOYSA-N

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: WGK 3
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 1 件

使用The following aryl fluorosulfate can be utilized as a cross-coupling partner in Suzuki-Miyaura reactions. The standard reaction conditions for these palladium-catalyzed C-C bond formations are ligand-free and can be performed in water, at room temperature and are not air sensitive.

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