2,5-ジメチル-チオフェン-3-カルボン酸

2,5-Dimethylthiophene-3-carboxylic acid

HCID 819559

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 26421-32-9
標準SMILES: Cc1cc(C(=O)O)c(C)s1
InChIKey: XBLLEMNSMZZDRB-UHFFFAOYSA-N
分子式: C7H8O2S
平均分子量: 156.2 g/mol

名称と識別子

優先名称: 2,5-Dimethylthiophene-3-carboxylic acid
IUPAC: 2,5-dimethylthiophene-3-carboxylic acid
現地名: 2,5-ジメチル-チオフェン-3-カルボン酸
英語名: 2,5-Dimethylthiophene-3-carboxylic acid
分子式: C7H8O2S
分子量: 156.2

名称と別名

2,5-dimethylthiophene-3-carboxylic acidRefChem:444623852-124-726421-32-92,5-Dimethyl-thiophene-3-carboxylic acid3-Thiophenecarboxylic acid, 2,5-dimethyl-MFCD018602382,5-dimethyl-3-thiophenecarboxylic acidSCHEMBL2870872,5-dimethylthiophene-3-carboxylate2,5-Dmethylthiophene-3-carboxylic acidA818435

名称をさらに表示

2,5-ジメチル-チオフェン-3-カルボン酸3-(Carboxy)-2,5-dimethylthiophene2,5-Dimethylthiophene-3-carboxylicacid97%2,5-DIMETHYLTHIOPHENE-3-CARBOXYLIC ACID ISO 9001：2015 REACH

BBA421322,5-dimethyl-3-thiophenecarboxylateSBB017936XH1148AKOS000302854AT16778NCGC00330015-01SY106612

データベース識別子

CAS: 26421-32-9
PubChem CID: 819559
EC Number: 852-124-7
Nikkaji: J2.841.730F

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: 10
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 117 · 117-118 °C(Solv: ethanol (64-17-5))
沸点: 278.8 · 278.8±35.0 °C(Predicted)
比重(密度): 1.259 · 1.259±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 4 · 4+-.0.30(Predicted)
InChI: 1S/C7H8O2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey: XBLLEMNSMZZDRB-UHFFFAOYSA-N
SMILES: Cc1cc(C(O)=O)c(C)s1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.