CAS 53595-65-6 5-Bromo-2-thiophenesulfonamide (HCID 1241304)

基本情報

CAS: 53595-65-6
標準SMILES: NS(=O)(=O)c1ccc(Br)s1
InChIKey: WXJQQLDICAOBJB-UHFFFAOYSA-N
分子式: C4H4BrNO2S2
平均分子量: 242.1 g/mol
単同位体質量: 240.88668247

名称と識別子

優先名称: 5-Bromo-2-thiophenesulfonamide
IUPAC: 5-bromothiophene-2-sulfonamide
現地名: 5-ブロモチオフェン-2-スルホンアミド臭化物
英語名: 5-Bromothiophene-2-sulfonamide
分子式: C4H4BrNO2S2
分子量: 242.11

名称と別名

53595-65-65-Bromo-2-thiophenesulfonamideRefChem:533378611-018-95-Bromothiophene-2-sulfonamide5-bromo-thiophene-2-sulfonic acid amideMFCD000679905-Bromothiophene-2-sulfonic acid amide2-thiophenesulfonamide, 5-bromo-5-bromothiophene-2-sulphonamideMaybridge1_0048855-bromothien-2-ylsulfonamide

名称をさらに表示

5-ブロモチオフェン-2-スルホンアミド臭化物5-ブロモ-2-チオフェンスルホンアミド5-ブロモチオフェン-2-スルホンアミド5-ブロモチオフェン-2-スルホンアミド, 97%BUTTPARK 21\07-105-Bromothiophene-2-s5-Bromo-2-thiophenesulfomide5-Bromothiophene-2-Sulfonylami2-BROMOTHIOPHENE-5-SULFOMAMIDE2-BROMO THIOPHENE-5-SULFONAMIDE5-BROMOTHIOPHENE-2-SULFONYLAMINE

SCHEMBL625352CHEMBL4531435-bromo-thiophene-2-sulfonamide5-Bromothiophene-2-sulfon-amideHMS555G01DTXSID20361302CL1309SBB099539

データベース識別子

CAS: 53595-65-6
PubChem CID: 1241304
DTXSID: DTXSID20361302
ChEMBL: CHEMBL453143
EC Number: 611-018-9
Nikkaji: J1.906.873K

物性

構造計算による物性

XLogP: 1.2
極性表面積: 96.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
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: 138 · 138-142 °C (lit.)
沸点: 386.4 · 386.4±52.0 °C(Predicted)
比重(密度): 1.951 · 1.951±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 9.75 · 9.75±0.60(Predicted)
色: Light orange to Yellow to Green
InChI: 1S/C4H4BrNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
InChIKey: WXJQQLDICAOBJB-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1ccc(Br)s1
CAS データベース: 53595 · 53595-65-6(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 (50%)

安全データ

wgk: 3
hs_code: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 2 件

使用5-Bromothiophene-2-sulfonamide may be used to synthesize:5-(phenylthio)thiophene-2-sulfonamide5-bromothiophene-2-sulfonyl acetamide5-arylthiophene-2-sulfonylacetamide derivativesIt may also be used in the preparation of the following 5-arylthiophene-2-sulfonamides:5-phenylthiophene-2-sulfonamide5-(3-cyno-5-(trifluoromethyl)phenyl)thiophene-2-sulfonamide5-(3,5-bis(trifluoromethyl)phenyl)thiophene-2-sulfonamide5′-chloro-2,2′-bithiophene-5-sulfonamide 5′-methyl-2,2′-bithiophene-5-sulfonamide 5-p-tolylthiophene-2-sulfonamide5-(4-methoxyphenyl)thiophene-2-sulfonamide5-(4-chlorophenyl)thiophene-2-sulfonamide5-(3,4-dichlorophenyl)thiophene-2-sulfonamide5-(3,5-dimethylphenyl)thiophene-2-sulfonamide5-(4-chloro-3-fluorophenyl)thiophene-2-sulfonamide

一般的な説明5-Bromothiophene-2-sulfonamide can be synthesized by reacting 5-bromothiophene-2-sulfonyl fluoride with ammonium hydroxide in 2-methyltetrahydrofuran.