2-メチル-3-チオフェンカルボン酸

2-Methylthiophene-3-carboxylic acid

HCID 4625409CAS 1918-78-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1sccc1C(=O)O
InChIKey: YJZOPBSZDIBXBG-UHFFFAOYSA-N
分子式: C6H6O2S
平均分子量: 142.18 g/mol
単同位体質量: 142.00885043

名称と識別子

優先名称: 2-Methylthiophene-3-carboxylic acid
IUPAC: 2-methylthiophene-3-carboxylic acid
現地名: 2-メチル-3-チオフェンカルボン酸
英語名: 2-Methyl-thiophene-3-carboxylic acid
分子式: C6H6O2S
分子量: 142.18

名称と別名

2-methylthiophene-3-carboxylic acid1918-78-1DTXSID00405016RefChem:264021DTXCID50355870696-540-52-methyl-thiophene-3-carboxylic acid3-Thiophenecarboxylic acid, 2-methyl-MFCD018598912-methyl-3-thiophenecarboxylic acidSCHEMBL4534972-methyl-3-thiophene carboxylic acid

名称をさらに表示

2-メチル-3-チオフェンカルボン酸3-Carboxy-2-methylthiophene2-methylthiophene-3-carboxylicaci3-Thiophenecarboxylicacid, 2-Methyl-3-Carboxy-2-methylthiophene, 2-Methyl-3-thenoic acid

ammoniumthiocarbamate2-methylthiopA4230AM20090122FT-0646979AI-942/25034218SCHEMBL47848422-methyl-3-thienylcarboxylic acid

データベース識別子

CAS: 1918-78-1
PubChem CID: 4625409
DTXSID: DTXSID00405016
EC Number: 696-540-5
Nikkaji: J2.942.275C

物性

構造計算による物性

XLogP: 1.5
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: 106 · 106-111 °C
沸点: 271.5 · 271.5±20.0 °C(Predicted)
比重(密度): 1.319 · 1.319±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
外見: solid
酸解離定数(Pka): 4.44 · 4.44±0.20(Predicted)
色: Brown
InChI: InChI=1S/C6H6O2S/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
InChIKey: YJZOPBSZDIBXBG-UHFFFAOYSA-N
SMILES: C1(C)SC=CC=1C(O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.