5-ブロモ-2-チオフェンカルボン酸メチル

Methyl 5-bromothiophene-2-carboxylate

HCID 605713

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 62224-19-5
標準SMILES: COC(=O)c1ccc(Br)s1
InChIKey: QLWUHAQCKDHUNL-UHFFFAOYSA-N
分子式: C6H5BrO2S
平均分子量: 221.07 g/mol
単同位体質量: 219.9193625

名称と識別子

優先名称: Methyl 5-bromothiophene-2-carboxylate
IUPAC: methyl 5-bromothiophene-2-carboxylate
現地名: 5-ブロモ-2-チオフェンカルボン酸メチル
英語名: 5-Bromo-thiophene-2-carboxylic acid methyl ester
分子式: C6H5BrO2S
分子量: 221.07

名称と別名

methyl 5-bromothiophene-2-carboxylate62224-19-5DTXSID40345588RefChem:816990DTXCID80296661800-164-0Methyl 5-bromo-2-thiophenecarboxylate5-Bromo-thiophene-2-carboxylic acid methyl ester5-Bromo-thiophene-2-carboxylic acid methylesterMFCD03233845METHYL 2-BROMOTHIOPHENE-5-CARBOXYLATESCHEMBL70702

名称をさらに表示

5-ブロモ-2-チオフェンカルボン酸メチル5-ブロモチオフェン-2-カルボン酸メチル5-broMo-Methyl 2-broMothiophene-5...2-Bromo-5-(methoxycarbonyl)thiophene

5-Bromothiophene-2-carboxylic acid methyl ester5-Bromo--thiophene-2-carboxylic acid methyl esterCS-B0140AKOS003300574B62452-THIOPHENECARBOXYLIC ACID, 5-BROMO-, METHYL ESTER5-bromo-2-thiophenecarboxylic acid methyl ester2-bromo-5-methoxycarbonylthiophene

データベース識別子

CAS: 62224-19-5
PubChem CID: 605713
DTXSID: DTXSID40345588
EC Number: 800-164-0
Nikkaji: J1.360.593I

物性

構造計算による物性

XLogP: 2.8
極性表面積: 54.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 87 · 87-88℃
沸点: 251.9 · 251.9±20.0 °C(Predicted)
比重(密度): 1.662 · 1.662±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
InChIKey: QLWUHAQCKDHUNL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC(Br)=CC=1

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, P317, 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 3 reports by companies from 2 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 (100%)

安全データ

hs_code: 2932990090

化学と産業

応用分野 · 1 件

使用Methyl 5-Bromo-2-thiophenecarboxylate is used as a reagent in the synthesis of trisubstituted isoxazole derivatives which are novel nonsteroidal antagonists of Farnesoid X Receptor (FXR). FXR plays an important role in regulation of cholesterol, lipid and glucose metabolism.