2-チオフェンアルデヒド
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
識別子と物理属性
| CAS No. | 98-03-3 |
|---|---|
| 分子式 | C5H4OS |
| 平均分子量 | 112.15 g/mol |
| 単同位体質量 | 111.99828575 g/mol |
| SMILES | O=Cc1cccs1 |
| InChIKey | CNUDBTRUORMMPA-UHFFFAOYSA-N |
| PubChem CID | 7364 |
| ChEMBL | CHEMBL328441 |
| ChEBI | CHEBI:87301 |
| EC No. | 202-629-8 |
| DTXSID | DTXSID7052656 |
| 現地名 | 2-チオフェンアルデヒド |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 45.3 |
| 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 |
| 物質分類 | Other Classes -> Thiophenes |
| SpringerMaterials Properties | Coriolis coupling |
| LogP（分配係数） | 1.02 |
| 沸点 | 75.00 to 77.00 °C. @ 11.00 mm Hg198 °C (lit.) 75-77 °C/11 mmHg (lit.) |
| 蒸気圧 | 0.55 [mmHg] |
| Physical Description | Liquid[Sigma-Aldrich MSDS] |
| 融点 | <10°C |
| 密度 | 1.2 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.591(lit.) |
| 引火点 | 172 °F |
| 貯蔵条件 | 2-8°C |
| 溶解度 | クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量）不溶性 |
| 外観・状態 | 液体（透明） |
| 色 | クリアイエロー |
| 比重 | 1.2 |
| 臭い | 硫黄の |
| においのタイプ | 硫黄の |
| BRN | 105819 |
| InChI | 1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H |
| InChIKey | CNUDBTRUORMMPA-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cccs1 |
| LogP（分配係数） | 1.020 |
| CAS データベース | 98-03-3(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Thiophenecarboxaldehyde(98-03-3) |
| EPAの化学物質情報 | 2-Thiophenecarboxaldehyde (98-03-3) |
化学的特性
clear yellow to light brown liquid
安全性と法規制
| GHS 分類 | WarningH302 (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. |
|---|---|
| 規制情報 | Chemical: 2-ThiophenecarboxaldehydeCommission Regulation (EC) No 1565/2000 (Repealed by Com.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/186612-Formylthiophene: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A moderate eye and mild skin irritant[RTECS] An irritantHarmful by ingestion[Sigma-Aldrich MSDS] See Thiophene. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 9 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | XM8135000 |
| 輸送番号（UN） | UN 2810 |
| 税関コード | 29349990 |
| 危険文句（R） | 22-36/37/38-43 |
| 化審法 | (5)-73 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 36/37/39-37-24-36-26 |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 10 - Combustible liquids |
用途
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
製法・合成法
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