2-Thiophenecarboxaldehyde (HCID 7364)

概要

Formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 2. It has a role as a metabolite. It is an aldehyde and a member of thiophenes.

名称と識別子

優先名称: 2-Thiophenecarboxaldehyde
IUPAC: thiophene-2-carbaldehyde
現地名: 2-チオフェンアルデヒド
英語名: 2-Thiophenecarboxaldehyde
分子式: C5H4OS
分子量: 112.15

名称と別名

Thiophene-2-carbaldehyde2-Thiophenecarboxaldehyde98-03-32-ThiophenealdehydeThiophene-2-carboxaldehyde2-Thienylaldehyde2-Thienylcarboxaldehyde2-Thienaldehyde2-Thiophene carboxaldehydealpha-Formylthiophenealpha-ThiophenecarboxaldehydeIW05BB9XBM

名称をさらに表示

2-チオフェンアルデヒド2-チオフェンカルボキシアルデヒド2-チオフェンカルバルデヒド2‐チオフェンカルボキシアルデヒドチオフェン-2-アルデヒドチオフェン-2-カルボキシアルデヒドチオフェン-2-カルボアルデヒド2-チエニルカルボキシアルデヒド2-チオフェンカルボアルデヒドチオフェン-2-カルバルデヒド2-ホルミルチオフェンformylthiopheneS05082-Thienal2-Theldehyde

DTXSID7052656RefChem:483769DTXCID4031229202-629-82-ThenaldehydeThiophene-2-aldehyde2-FORMYLTHIOPHENE2-Thiophenecarbaldehyde

データベース識別子

CAS: 98-03-3
PubChem CID: 7364
DTXSID: DTXSID7052656
ChEMBL: CHEMBL328441
ChEBI: CHEBI:87301
UNII: IW05BB9XBM
EC Number: 202-629-8
Nikkaji: J37.032K

物性

構造計算による物性

XLogP: 1
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: 7
形式電荷: 0
複雑度: 72.5

実験および物理化学的性質

Chemical ClassesOther Classes -> Thiophenes

SpringerMaterials PropertiesCoriolis coupling

LogP · 2 件

1.02

Boiling Point75.00 to 77.00 °C. @ 11.00 mm Hg

Vapor Pressure0.55 [mmHg]

Physical DescriptionLiquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 10 °C · <10°C
沸点: 198 °C · 198 °C (lit.) 75-77 °C/11 mmHg (lit.)
比重(密度): 1.2 g/mL · 1.2 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.591(lit.)
闪点: 172 °F · 172 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量）
外見: 液体（透明）
色: クリアイエロー
比重: 1.2 · 1.2
臭い (Odor): 硫黄の
においのタイプ: 硫黄の
水溶解度: 不溶性
BRN: 105819 · 105819
InChI: 1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
InChIKey: CNUDBTRUORMMPA-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccs1
LogP: 1.02 · 1.020
CAS データベース: 98 · 98-03-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Thiophenecarboxaldehyde(98-03-3)
EPAの化学物質情報: 2 · 2-Thiophenecarboxaldehyde (98-03-3)

化学的性質

化学的特性clear yellow to light brown liquid

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, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 152 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: 2-Thiophenecarboxaldehyde

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 25-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18661

2-Formylthiophene: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA moderate eye and mild skin irritant; [RTECS] An irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Thiophene.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

F: 9
wgk: 3
tsca: TSCA listed
rtecs: XM8135000
ridadr: UN 2810
hs_code: 29349990
risk_code: 22-36/37/38-43
化審法: (5)-73
消防法: 危-4-3-III
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-37-24-36-26
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing Information2-Thiophenecarboxaldehyde: ACTIVE

応用分野 · 4 件

用途有機合成原料。

説明2-Thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienylaldehyde, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Thiophenecarboxaldehyde is a sulfurous tasting compound. 2-Thiophenecarboxaldehyde has been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 2-thiophenecarboxaldehyde a potential biomarker for the consumption of these foods. 2-Thiophenecarboxaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites.

使用Thiophene derivatives, introducing thenyl group into organic compounds.

一般的な説明Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

調製方法

純化方法Wash it with 50% HCl and distil it under reduced pressure just before use. It has UV: 234nm (hexane). The Z-oxime has m 144o, 136-138o and 142o (H2O). [Beilstein

上流・下流製品情報

上流原料

酸化ナトリウム四塩化炭素 2-thiophene 2-チオフェンメタノール

下流製品

TRANS-2-(2-ニトロビニル)チオフェン 5-(2-フェニルエト-1-イニル)チオフェン-2-カルバルデヒド 2-[1-メチル-5-(トリフルオロメチル)ピラゾール-3-イル]チオフェン-5-カルボキシアルデヒド α-アミノ-β-ヒドロキシ-2-チオフェンプロピオン酸 3-(2-チエニル)アクリル酸メチル 5-フェニルチオフェン-2-カルボキシアルデヒド 2-チオフェンプロピオン酸 4-ブロモチオフェン-2-カルボキシアルデヒド 2,3-チオフェンジカルボキシアルデヒド 2-(2-アミノエチル)チオフェン 4-ホルミル-2,5-ジメチル-1-(2-チエニルメチル)-1H-ピロール-3-カルボン酸エチル 2-チエニルメチルアミン

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補足説明

定義ChEBI: 2-Thiophenecarboxaldehyde is an aldehyde that is thiophene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.

2-チオフェンアルデヒド

基本情報

概要