5-メチル-2-チオフェンカルボン酸

5-Methylthiophene-2-carboxylic acid

HCID 74713CAS 1918-79-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(C(=O)O)s1
InChIKey: VCNGNQLPFHVODE-UHFFFAOYSA-N
分子式: C6H6O2S
平均分子量: 142.18 g/mol
単同位体質量: 142.00885043

概要

5-Methyl-2-thiophenecarboxylic acid is a thiophenecarboxylic acid.

名称と識別子

優先名称: 5-Methylthiophene-2-carboxylic acid
IUPAC: 5-methylthiophene-2-carboxylic acid
現地名: 5-メチル-2-チオフェンカルボン酸
英語名: 5-Methyl-2-thiophenecarboxylic acid
分子式: C6H6O2S
分子量: 142.18

名称と別名

1918-79-25-Methylthiophene-2-carboxylic acid5-METHYL-2-THIOPHENECARBOXYLIC ACID2-Thiophenecarboxylic acid, 5-methyl-2-Carboxy-5-methylthiophene5SX6CX4FJB2-Methyl-5-thiophenecarboxylic acidNSC-89698EINECS 217-640-3DTXSID60172712NSC 89698RefChem:537354

名称をさらに表示

5-メチル-2-チオフェンカルボン酸5-メチル-2-テノ酸5-メチルチオフェン-2-カルボン酸5‐メチル‐2‐チオフェンカルボン酸AKOS B000091TIMTEC-BB SBB004146RARECHEM AL BE 0181Rivaroxaban Impurity 51ethyl-2-thiophenecarboxylic acid5-Methylthiophen-2-carboxylic acid

DTXCID0095203217-640-35-Methyl-2-thenoic AcidMFCD00005439NSC89698UNII-5SX6CX4FJB5-methyl-thiophene-2-carboxylic acidSCHEMBL77302

データベース識別子

CAS: 1918-79-2
PubChem CID: 74713
DTXSID: DTXSID60172712
ChEMBL: CHEMBL4283897
ChEBI: CHEBI:194847
UNII: 5SX6CX4FJB
EC Number: 217-640-3
Nikkaji: J124.111G

物性

構造計算による物性

XLogP: 1.9
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: 9
形式電荷: 0
複雑度: 124

物理化学的性質

融点: 135 · 135-138 °C(lit.)
沸点: 229.75 °C · 229.75°C (rough estimate)
比重(密度): 1.365 · 1.365 (estimate)
屈折率: 1.53 · 1.5300 (estimate)
貯蔵温度: 2 · 2-8°C(protect from light)
外見: 液体
酸解離定数(Pka): 3.71 · 3.71±0.10(Predicted)
色: クリア
BRN: 113857 · 113857
InChI: InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey: VCNGNQLPFHVODE-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(C)=CC=1
CAS データベース: 1918 · 1918-79-2(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Methyl-2-thiophenecarboxylic acid (keto form)(1918-79-2)

化学的性質

化学的特性BEIGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (16.7%): 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 6 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 (16.7%)

安全データ

wgk: 3
hs_code: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用5-Methyl-2-thiophenecarboxylic acid inhibits the atherosclerotic process in rats and occurs as a volatile constituent of foodstuffs[4]. The compound serves as a ligand coordinating to copper atoms via its carboxylate anions and acts as a precursor in reductions with lithium, ammonia, and ammonium chloride to yield carboxylic acid mixtures for subsequent esterification[5][6]. In oil-containing media, 5-methyl-2-thiophenecarboxylic acid is degraded by the mixed bacterial culture SLPB, with significant reduction observed compared to sterile controls[7].