CAS 56355-61-4 Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate (HCID 22493969)

基本情報

CAS: 56355-61-4
標準SMILES: COC(=O)c1nc(Br)sc1C
InChIKey: YMKSUNUZQDIVIE-UHFFFAOYSA-N
分子式: C6H6BrNO2S
平均分子量: 236.09 g/mol
単同位体質量: 234.93026

名称と識別子

優先名称: Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
IUPAC: methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
現地名: 2-ブロモ-5-メチル-1,3-チアゾール-4-カルボン酸メチル
英語名: 2-Bromo-4-(methoxycarbonyl)-5-methyl-1,3-thiazole
分子式: C6H6BrNO2S
分子量: 236.09

名称と別名

56355-61-4Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylateDTXSID30626171RefChem:354132DTXCID70576924803-834-0Methyl 2-bromo-5-methylthiazole-4-carboxylateMFCD14702517SCHEMBL1199384AKOS015852097FS-5186SY110326

名称をさらに表示

2-ブロモ-5-メチル-1,3-チアゾール-4-カルボン酸メチル2-ブロモ-5-メチルチアゾール-4-カルボン酸メチルMethyl 2-bromo-5-methy thiazole-4-carboxylate2-Bromo-4-(methoxycarbonyl)-5-methyl-1,3-thiazole4-Thiazolecarboxylic acid, 2-bromo-5-methyl-, methyl ester

CS-0054983AMY3249Methyl2-bromo-5FT-0685514Methyl-2-Bromo-5-methyl-thiazole-4-carboxylateGCA35561DB-360891Methyl2-bromo-5-methylthiazole-4-carboxylate

データベース識別子

CAS: 56355-61-4
PubChem CID: 22493969
DTXSID: DTXSID30626171
EC Number: 803-834-0

物性

構造計算による物性

XLogP: 2.6
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: 2
重原子数: 11
形式電荷: 0
複雑度: 167

物理化学的性質

沸点: 271.8 · 271.8±20.0 °C(Predicted)
比重(密度): 1.656 · 1.656±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): -1.16 · -1.16±0.10(Predicted)
InChI: 1S/C6H6BrNO2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3
InChIKey: YMKSUNUZQDIVIE-UHFFFAOYSA-N
SMILES: COC(=O)c1nc(Br)sc1C

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.5%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2934100090
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects