CAS 1468-83-3 1-(Thiophen-3-yl)ethanone (HCID 15116)

概要

3-Acetylthiophene is an aromatic ketone.

名称と識別子

優先名称: 1-(Thiophen-3-yl)ethanone
IUPAC: 1-thiophen-3-ylethanone
現地名: 3-アセチルチオフェン
英語名: 3-Acetylthiophene
分子式: C6H6OS
分子量: 126.18

名称と別名

1-(thiophen-3-yl)ethanoneRefChem:8156443-ACETYLTHIOPHENE1468-83-31-(thiophen-3-yl)ethan-1-oneEthanone, 1-(3-thienyl)-Methyl 3-thienyl ketone1-thiophen-3-ylethanone1-(3-Thienyl)ethanone3-acetyl-thiopheneKetone, methyl 3-thienyl1-thien-3-ylethanone

名称をさらに表示

3-アセチルチオフェンメチル(3-チエニル)ケトン1-(3-チエニル)エタノンメチル3-チエニルケトン3-チエニル(メチル)ケトンアセチルチオフェン3‐アセチルチオフェン1-チエン-3-イルエタノン1-(チオフェン-3-イル)エタン-1-オン3-チエニルメチルケトンAcetylthiophene3-Acetyl3-AcetylthiophAcetylthio[hene3-AcetylthiophenAcetylthiophene,97%Acetylthiophene,95%3-Acetylthiophene99%

MFCD00005468XB5SQX2RBW3-Acetothienone3-AcetylthiopeneSCHEMBL10425STK503657CS-W007361AI-942/40192066

データベース識別子

CAS: 1468-83-3
PubChem CID: 15116
DTXSID: DTXSID10163498
ChEBI: CHEBI:179840
UNII: XB5SQX2RBW
EC Number: 215-996-4
Nikkaji: J80.123B

物性

構造計算による物性

XLogP: 1.2
極性表面積: 45.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 101

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

LogP · 2 件

1.24

1.26

Boiling Point210.00 °C. @ 760.00 mm Hg

Melting Point61 - 62 °C

Physical DescriptionSolid

物理化学的性質

融点: 57 · 57-62 °C (lit.)
沸点: 208 · 208-210 °C/748 mmHg (lit.)
比重(密度): 1.176 · 1.176 (estimate)
屈折率: 1.5667 · 1.5667 (estimate)
闪点: 208 · 208-210°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、ヘキサン（微量）
外見: 結晶の付着
色: ベージュからライトブラウン
BRN: 107241 · 107241
InChI: 1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChIKey: RNIDWJDZNNVFDY-UHFFFAOYSA-N
SMILES: CC(=O)c1ccsc1
LogP: 1.24 · 1.240
CAS データベース: 1468 · 1468-83-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · Ethanone, 1-(3-thienyl)-(1468-83-3)

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

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 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 CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN2811
hs_code: 29349990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-36/37-36-26
hazard_class: 6.1
packing_group: III
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

応用分野

使用3-Acetylthiophene was used in the preparation of 1-(methylthiophenylidine)-8-naphthylamine(Schiff′s base) and 1-(thiophen-3-yl)ethanone.

一般的な説明3-Acetylthiophene modified glassy carbon electrode has been used in voltammetric determination of uric acid in urine samples.

調製方法 · 1 件

純化方法Recrystallise the thiophene from pet ether (b 30-60o) or EtOH. The 2,4-dinitrophenylhydrazone crystallises from CHCl3, m 265o, and the semicarbazone crystallises from EtOH, m 174-175o. [Campaigne & Le Suer J Am Chem Soc 70 1555 1948, Beilstein 17/9 V 399.]