2-Thiophenecarboxylic acid (HCID 10700)

概要

Thiophene-2-carboxylic acid is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.

名称と識別子

優先名称: 2-Thiophenecarboxylic acid
IUPAC: thiophene-2-carboxylic acid
現地名: 2-テノイル酸
英語名: 2-Thiophenecarboxylic acid
分子式: C5H4O2S
分子量: 128.15

名称と別名

2-Thiophenecarboxylic acid527-72-02-Thenoic acid2-Carboxythiophene2-Thienylcarboxylic acidTenoic acid2-TCAThenoic acidNSC 2188Thiophene-2-carbixylic acidEINECS 208-423-4Rhinotrophyl (TN)

名称をさらに表示

2-テノイル酸2-チオフェン酸2-チオフェンカルボン酸チオフェン-2-カルボン酸2-テノ酸テノン酸テノイル酸2‐チオフェンカルボン酸テノ酸THIOPHENE-2-CARBOXYLIC ACIDthiophene-2-carboxylateAKOS B0227912-Thenoesure2-THIOPHENIC ACIDAKOS BBS-00003739

BRN 0110150Tenoic acid (DCF)AI3-16118NSC-2188THENOIC ACID [WHO-DD]DTXSID20601775-18-06-00158 (Beilstein Handbook Reference)2-THIOPHENECARBOXYLIC ACID [MI]

データベース識別子

CAS: 527-72-0
PubChem CID: 10700
DTXSID: DTXSID2060177
ChEMBL: CHEMBL1222314
ChEBI: CHEBI:71241
UNII: 3FD00JX53J
EC Number: 208-423-4
Nikkaji: J25.404E

物性

構造計算による物性

XLogP: 1.6
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: 1
重原子数: 8
形式電荷: 0
複雑度: 103

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

SpringerMaterials PropertiesBoiling point

LogP1.57

Vapor Pressure0.0078 [mmHg]

Physical DescriptionSolid; [Merck Index] Off-white powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 125 · 125-127 °C(lit.)
沸点: 260 °C · 260 °C(lit.)
比重(密度): 1.42 · 1.42
屈折率: 1.516 · 1.5160 (estimate)
闪点: 259 · 259-261°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: アセトン（微量）、クロロホルム（微量）
外見: 個体
酸解離定数(Pka): 3.49 · 3.49(at 25℃)
色: ホワイトからオフホワイト
水溶解度: 80 g/L · 80g/L(20℃)
Merck: 14 · 14,9354
BRN: 110150 · 110150
InChI: 1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChIKey: QERYCTSHXKAMIS-UHFFFAOYSA-N
SMILES: OC(=O)c1cccs1
LogP: 1.57 · 1.570
CAS データベース: 527 · 527-72-0(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Thiophenecarboxylic acid(527-72-0)
EPAの化学物質情報: 2 · 2-Thiophenecarboxylic acid (527-72-0)

化学的性質

化学的特性The substance is a light yellow crystal powder. It dissolves in hot water, ethanol, and ether, and is only slightly soluble in chloroform.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (11.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Thiophenecarboxylic acid

Status: Active Update: 02-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20441

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

Hazards SummaryIntravenous LD50 (mouse) = 1,670 mg/kg; [RTECS] An irritant; Harmful by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (11.5%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: XM8330200
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesThe sodium salt is used as a lubricating-grease thickener; [Merck Index]

General Manufacturing Information2-Thiophenecarboxylic acid: ACTIVE

応用分野 · 2 件

用途有機合成用原料。

使用2-Thenoic Acid, is a sulfur-containing heterocyclic compound, used in the synthesis of pharmaceutical and biologically active compounds. It is also shown to be utilized by presumptive Rhodococcus bacterium in soil, as a sole source of carbon.

調製方法

Thiophene 2-Carboxylic Acid, T2CA, is prepared via oxidation of 2-acetylthiophene using hypochlorite, because oxidation of alkylthiophenes leads to general breakdown of the thiophene ring.

純化方法Crystallise the acid from water and dry it in a vacuum. The amide has m 181o(from H2O) and pK2 5 10.54(50% aqueous dioxane). [Beilstein 18 H 289, 18 I 438, 18 II 269, 18 III/IV 4011, 18/6 V 158.]

上流・下流製品情報

上流原料

2-ブロモチオフェン炭素ジオン

下流製品

ジ(2-チエニル)ケトン 5-ニトロチオフェン-2-カルボン酸 2-チオフェンカルボン酸ナトリウム 7‐ジエチルアミノ‐3‐テノイルクマリン 5-ブロモチオフェン-2-カルボニトリル臭化物 5-TERT-BUTYL-THIOPHENE-2-CARBOXYLIC ACID 5-ブロモ-2-チオフェンカルボン酸 (2-チエニル)アミン 5-ブロモチオフェン-2-カルボキサミド 2-クロロメチルチオフェン 3-(THIOPHEN-2-YL)ISOXAZOL-5-AMINE (Z)-3-ペンテン-1-オール

サプライヤー50 社

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補足説明

定義ChEBI: Thiophene-2-carboxylic acid is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.

2-テノイル酸

基本情報

概要