2-ブロモチアゾール-4-カルボン酸エチル

Ethyl 2-bromo-1,3-thiazole-4-carboxylate

HCID 353965CAS 100367-77-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1csc(Br)n1
InChIKey: CNHISCQPKKGDPO-UHFFFAOYSA-N
分子式: C6H6BrNO2S
平均分子量: 236.09 g/mol
単同位体質量: 234.93026153

名称と識別子

優先名称: Ethyl 2-bromo-1,3-thiazole-4-carboxylate
IUPAC: ethyl 2-bromo-1,3-thiazole-4-carboxylate
現地名: 2-ブロモチアゾール-4-カルボン酸エチル
英語名: Ethyl 2-bromothiazole-4-carboxylate
分子式: C6H6BrNO2S
分子量: 236.09

名称と別名

ethyl 2-bromo-1,3-thiazole-4-carboxylateRefChem:594232640-217-3Ethyl 2-bromothiazole-4-carboxylate100367-77-94-Thiazolecarboxylic acid, 2-bromo-, ethyl esterMFCD037885642-Bromothiazole-4-carboxylic acid ethyl esterETHYL-2-BROMOTHIAZOLE-4-CARBOXYLATE2-Bromo-thiazole-4-carboxylic acid ethyl esterEthyl2-bromothiazole-4-carboxylateETHYL 2-BROMO-4-THIAZOLECARBOXYLATE

名称をさらに表示

2-ブロモチアゾール-4-カルボン酸エチル2-ブロモ-4-チアゾールカルボン酸エチル2-ブロモ-1,3-チアゾール-4-カルボン酸エチルethyl 2-broMo-thiazol-4-carboxylateEthyl2-Bromothiazole-4-carboxylate>Ethyl2-bromothiazole-4-carboxylate,97%2-Bromo-4-(ethoxycarbonyl)-1,3-thiazoleEthyl 2-bromothiazole-4-carboxylate 96%Ethyl 2-Bromothiazole-4-Carboxylate SKY2-bromo-4-thiazolecarboxylic acid ethyl ester

NSC603614SCHEMBL285573CHEMBL51723362-bromo-4-ethoxycarbonylthiazoleDTXSID70326608CNHISCQPKKGDPO-UHFFFAOYSA-NALBB-014309SBB053905

データベース識別子

CAS: 100367-77-9
PubChem CID: 353965
DTXSID: DTXSID70326608
ChEMBL: CHEMBL5172336
EC Number: 640-217-3
Nikkaji: J2.599.870G

物性

構造計算による物性

XLogP: 2.5
極性表面積: 67.4 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 156

物理化学的性質

融点: 67 · 67-71 °C
沸点: 154 °C/13mmHg · 154°C/13mmHg(lit.)
比重(密度): 1.654 · 1.654±0.06 g/cm3(Predicted)
闪点: 110 ℃ · >110℃
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): -1.5 · -1.50±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKey: CNHISCQPKKGDPO-UHFFFAOYSA-N
SMILES: S1C=C(C(OCC)=O)N=C1Br
CAS データベース: 100367 · 100367-77-9(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (25%): 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 4 reports by companies from 4 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 (25%)

安全データ

wgk: 2
hs_code: 29341000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Ethyl 2-bromothiazole-4-carboxylate is an essential organic reagent that can be used as a building block for the synthesis of many organic compounds, such as 4-Thiazolecarboxylic acid, Ethyl thiazole-4-carboxylate， 2-Bromothiazole-4-carboxylic acid and so on.

上流・下流製品情報

上流原料

下流製品

2-ブロモ-4-チアゾールカルボン酸臭化物 2-Iodo-4-thiazolecarboxylic acid 4-チアゾールカルボン酸 Ethyl 2-piperazin-1-yl-thiazole-4-carboxylate ethyl2-(1,3-dimethyl-2,4-dioxo-6-(2-(tritylthio)ethyl)-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-5-yl)thiazole-4-carboxylate 2-(3-Bromo-phenyl)-thiazole-4-carboxylic acid ethyl ester

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