5-ブロモ-2-チオフェンスルホニルクロリド

5-Bromothiophene-2-sulfonyl chloride

HCID 2733924

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 55854-46-1
標準SMILES: O=S(=O)(Cl)c1ccc(Br)s1
InChIKey: WGYBIEOLAFYDEC-UHFFFAOYSA-N
分子式: C4H2BrClO2S2
平均分子量: 261.5 g/mol
単同位体質量: 259.83681108

名称と識別子

優先名称: 5-Bromothiophene-2-sulfonyl chloride
IUPAC: 5-bromothiophene-2-sulfonyl chloride
現地名: 5-ブロモ-2-チオフェンスルホニルクロリド
英語名: 5-Bromothiophenesulfonyl chloride
分子式: C4H2BrClO2S2
分子量: 261.54

名称と別名

5-Bromothiophene-2-sulfonyl chloride55854-46-15-Bromo-2-thiophenesulfonyl chlorideDTXSID70370040RefChem:534136DTXCID10321076611-324-25-bromothiophenesulfonyl chloride5-bromothiophene-2-sulphonyl chloride5-Bromo-thiophene-2-sulfonyl chloride2-Thiophenesulfonyl chloride, 5-bromo-MFCD00084909

名称をさらに表示

5-ブロモ-2-チオフェンスルホニルクロリド塩化5-ブロモチオフェネスルホニル5-ブロモチオフェン-2-スルホニル=クロリド5-ブロモチオフェン-2-スルホニルクロリド塩化5-ブロモチオフェン-2-スルホニル5-ブロモチオフェン-2-スルホニル=クロリド, 98%SBB003086AKOS B019399636223_ALDRICHAKOS BBS-00004606BUTTPARK 21\07-095-bromothiophene-2TIMTEC-BB SBB003086ART-CHEM-BB B0193995-Bromothiophenesulf

(5-bromo(2-thienyl))chlorosulfone5-bromothiophene-2-sulfonylchloride5-Bromo-2-thiophenesulfonylchlorideSCHEMBL170735-bromo-thiophenesulfonyl chlorideALBB-000203(5-Bromothien-2-yl)sulfonylchlorideGEO-00589

データベース識別子

CAS: 55854-46-1
PubChem CID: 2733924
DTXSID: DTXSID70370040
EC Number: 611-324-2
Nikkaji: J1.998.397H

物性

構造計算による物性

XLogP: 3
極性表面積: 70.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 210

物理化学的性質

融点: 40 · 40-44 °C (lit.)
沸点: 100 · 100-102 °C/0.5 mmHg (lit.)
比重(密度): 1.985 · 1.985±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: crystalline powder
色: Off-white/ faint lemon
InChI: 1S/C4H2BrClO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H
InChIKey: WGYBIEOLAFYDEC-UHFFFAOYSA-N
SMILES: ClS(=O)(=O)c1ccc(Br)s1
CAS データベース: 55854 · 55854-46-1(CAS DataBase Reference)

化学的性質

化学的特性light yellow crystalline low melting solid

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, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 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 CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29349990
risk_code: 34-43-36/37/38-20/21/22
hazard_code: C,Xi,Xn
hazard_note: Harmful/Corrosive
safety_code: 26-36/37/39-45-28A-25-36
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用5-Bromothiophene-2-sulfonyl chloride serves as a starting material for the synthesis of sulfonamide compounds[1]. The reagent reacts with 4-chloroanisole to yield the corresponding sulfone product, and couples with 2-aminobenzoic acid in acetone at room temperature using DMAP[1][3]. It functionalizes m-THPP via sulfonate linkers in dry THF with K2CO3, where base selection and temperature control the distribution of mono- and tetrasubstituted derivatives[2]. The compound acts as a sulfonylating agent in dichloromethane with triethylamine, and reacts with glycine tert-butyl ester hydrochloride in a dioxane/water mixture containing Et3N[4][5].