2,5-Thiophenedicarboxylic acid (HCID 20273)

名称と識別子

優先名称: 2,5-Thiophenedicarboxylic acid
IUPAC: thiophene-2,5-dicarboxylic acid
現地名: 2,5-チオフェンジカルボン酸
英語名: 2,5-Thiophenedicarboxylic acid
分子式: C6H4O4S
分子量: 172.16

名称と別名

2,5-Thiophenedicarboxylic acidTHIOPHENE-2,5-DICARBOXYLIC ACID2,5-Dicarboxythiophene2,5-Thiophene dicarboxylic acidUNII-5Q8A2G9Y8A5Q8A2G9Y8AEINECS 224-284-2NSC 81789NSC-81789DTXSID7063392RefChem:83027DTXCID1040166

名称をさらに表示

2,5-チオフェンジカルボン酸チオフェン-2,5-ジカルボン酸2，5‐チオフェンジカルボン酸thiophene-2,5-dicarboxylateRARECHEM AL BE 06232,5-ThiophenedicarboOTAVA-BB BB70139114252,5-THIOPHENEDICARBOXYLICThiophene-2,5-Dicarboxyl Acid

YCGAZNXXGKTASZ-UHFFFAOYSA-N4282-31-9MFCD00016896TH-2COOHMaybridge4_002021SCHEMBL704932.5-Thiophenedicarboxylic acidorb3214673

データベース識別子

CAS: 4282-31-9
PubChem CID: 20273
DTXSID: DTXSID7063392
UNII: 5Q8A2G9Y8A
EC Number: 224-284-2
Nikkaji: J205.683F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 103 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 171

物理化学的性質

融点: 300 °C · >300 °C (lit.)
沸点: 272.46 °C · 272.46°C (rough estimate)
比重(密度): 1.473 · 1.473 (estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 個体
酸解離定数(Pka): 2.76 · 2.76±0.10(Predicted)
色: White to Light yellow
水溶解度: 水に非常に溶けやすい。
BRN: 136781 · 136781
InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey: YCGAZNXXGKTASZ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(C(O)=O)=CC=1
CAS データベース: 4282 · 4282-31-9(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,5-Thiophenedicarboxylic acid (4282-31-9)

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

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2,5-Thiophenedicarboxylic acid: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用2,5-Thiophenedicarboxylic acid may be used as a thiophene based linker in the preparation of magnesium coordination networks. It may also be used as a precursor in the synthesis of 2,5-bis-benzoxazoyl-thiophene (EBF).It may be used in the synthesis of the following:new cobalt(II) thiophenedicarboxylate coordination polymernovel mesogenic thiophene based supramolecular liquid crystalstwo novel coordination polymers with the formula {[Ln2(2,5-tdc)3(dmso)2]H2O}n (Ln = Tb(III) and Dy(III)), (2,5-tdc2 = 2,5-thiophenedicarboxylate and dmso = dimethylsulfoxide)

一般的な説明2,5-Thiophenedicarboxylic acid (2,5-TDCA, H2TDC) is an important building block in the preparation of fluorescent brightening agent, fungicides and anti-cancer drug. It has been generated by chlorination of adipic acid using thionyl chloride. Due to its diverse coordination modes, it is an excellent choice as an aromatic linker to generate coordination networks. The enthalpies of combustion and sublimation of 2,5-thiophenedicarboxylic acid have been evaluated by rotary-bomb combustion calorimetry.