5-アセチル-2-チオフェンカルボン酸

5-Acetylthiophene-2-carboxylic acid

HCID 3742727

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4066-41-5
標準SMILES: CC(=O)c1ccc(C(=O)O)s1
InChIKey: LIKIMWYKJUFVJP-UHFFFAOYSA-N
分子式: C7H6O3S
平均分子量: 170.19 g/mol
単同位体質量: 170.00376505

名称と識別子

優先名称: 5-Acetylthiophene-2-carboxylic acid
IUPAC: 5-acetylthiophene-2-carboxylic acid
現地名: 5-アセチル-2-チオフェンカルボン酸
英語名: 5-Acetylthiophene-2-carboxylic acid
分子式: C7H6O3S
分子量: 170.19

名称と別名

5-acetylthiophene-2-carboxylic acid4066-41-55-acetyl-2-thiophenecarboxylic acidDTXSID90395811RefChem:531914DTXCID80346670609-857-02-Thiophenecarboxylic acid, 5-acetyl-5-Carboxy-2-acetylthiopheneMFCD000555125-acetyl-thiophene-2-carboxylic acid5-Acetyl-2-thenoic Acid

名称をさらに表示

5-アセチル-2-チオフェンカルボン酸5-アセチルチオフェン-2-カルボン酸5-アセチル-2-テノイル酸5-アセチルチオフェン-2-カルボン酸, 98+%5-Acetyl-2-thiophenecarboylic acidAKOS MSC-0226BUTTPARK 121\06-15RARECHEM AL BO 0535Arotinolol impurity 2LABOTEST-BB LT00454683Ripretinib Impurity 265-Acetylthiophene-2-carboxy

STR052165-acetyl-2-thiophene-carboxylic acidNCGC00329121-01Z104378254AM99025-acetyl-thiophen-2-carbSCHEMBL593258CS-B1379

データベース識別子

CAS: 4066-41-5
PubChem CID: 3742727
DTXSID: DTXSID90395811
EC Number: 609-857-0
Nikkaji: J25.420G

物性

構造計算による物性

XLogP: 1.5
極性表面積: 82.6 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: 2
重原子数: 11
形式電荷: 0
複雑度: 190

物理化学的性質

融点: 210 · 210-212°C
沸点: 385.2 · 385.2±27.0 °C(Predicted)
比重(密度): 1.383 · 1.383
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 2.95 · 2.95±0.10(Predicted)
色: White to Yellow
BRN: 128897 · 128897
InChI: InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)
InChIKey: LIKIMWYKJUFVJP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(C(C)=O)=CC=1
CAS データベース: 4066 · 4066-41-5(CAS DataBase Reference)

化学的性質

化学的特性cream to pale brown solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 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 Irrit. 2 (100%)

安全データ

hs_code: 2934999090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-36

化学と産業

応用分野 · 2 件

説明5-Acetylthiophene-2-carboxylic acid is a light yellow crystal with good thermal and chemical stability. It can be dissolved in various organic solvents, such as ethanol, ether, and chloroform, making it easy to handle and process in chemical reactions. It can be used as a raw material to synthesize compounds such as 5-Ethylthiophene-2-carboxylic acid.

使用5-Acetylthiophene-2-carboxylic acid is a intermediate used in the preparation of various 2,5-disubstituted thiophenes.