5-エチル-チオフェン-2-カルボン酸

5-Ethylthiophene-2-carboxylic acid

HCID 588192CAS 23229-72-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCc1ccc(C(=O)O)s1
InChIKey: ZVBNGIDVTPTFCL-UHFFFAOYSA-N
分子式: C7H8O2S
平均分子量: 156.2 g/mol
単同位体質量: 156.02450067

名称と識別子

優先名称: 5-Ethylthiophene-2-carboxylic acid
IUPAC: 5-ethylthiophene-2-carboxylic acid
現地名: 5-エチル-チオフェン-2-カルボン酸
英語名: 5-ETHYL-THIOPHENE-2-CARBOXYLIC ACID
分子式: C7H8O2S
分子量: 156.2

名称と別名

5-ethylthiophene-2-carboxylic acid23229-72-3DTXSID40343206RefChem:535582DTXCID60294286673-174-45-Ethyl-thiophene-2-carboxylic acid2-Thiophenecarboxylic acid, 5-ethyl-5-Ethyl-2-thiophenecarboxylic acidMFCD00130089CHEMBL4280745SCHEMBL262044

名称をさらに表示

5-エチル-チオフェン-2-カルボン酸5-エチルチオフェン-2-カルボン酸AKOS B000094AKOS MSC-0715RARECHEM AL BE 0391CHEMBRDG-BB 4402392ART-CHEM-BB B0000945-ethyl-2-thenoic acidASINEX-REAG BAS 102382925-ethyl-2-thiophenecarboxylate

5-ethylthiophene-2-carboxylicacidBDBM504677142-Thiophenecarboxylicacid, 5-ethyl-SCHEMBL127935ALBB-000936BBL028250SBB019480STK348654

データベース識別子

CAS: 23229-72-3
PubChem CID: 588192
DTXSID: DTXSID40343206
ChEMBL: CHEMBL4280745
EC Number: 673-174-4

物性

構造計算による物性

XLogP: 2.3
極性表面積: 65.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 69 °C · 69 °C
沸点: 286.1 · 286.1±28.0 °C(Predicted)
比重(密度): 1.257 · 1.257±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 3.69 · 3.69±0.10(Predicted)
InChI: 1S/C7H8O2S/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey: ZVBNGIDVTPTFCL-UHFFFAOYSA-N
SMILES: CCc1ccc(s1)C(O)=O
CAS データベース: 23229 · 23229-72-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (75%)；Eye Irrit. 2 (100%)；STOT SE 3 (75%)

安全データ

wgk: WGK 3
hs_code: 2934999090
hazard_code: Xi
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

上流・下流製品情報

上流原料

ヘキサメチルりん酸トリアミド 2-エチルチオフェン N,N-ジメチルホルムアミドテトラヒドロフラン水酸化ナトリウムブチルリチウム 2-Thiophenecarboxylic acid, 4-ethyl-2-チオフェンカルボン酸リチウム Thiophene, 2-ethyl-5-iodo-5-エチルチオフェン-2-カルボキシアルデヒド 5-アセチル-2-チオフェンカルボン酸 1-(5-ETHYL-THIOPHEN-2-YL)-ETHANONE

サプライヤー39 社

上海莉凯化工技术有限公司16628776521 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Compound Net Biotechnology Inc.15266686121 · [email protected]

Aladdin Scientific[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]