CAS 167366-05-4 4-Bromothiazole-2-carboxaldehyde (HCID 2763187)

基本情報

CAS: 167366-05-4
標準SMILES: O=Cc1nc(Br)cs1
InChIKey: JDUXMFGFGCJNGO-UHFFFAOYSA-N
分子式: C4H2BrNOS
平均分子量: 192.04 g/mol
単同位体質量: 190.90405

名称と識別子

優先名称: 4-Bromothiazole-2-carboxaldehyde
IUPAC: 4-bromo-1,3-thiazole-2-carbaldehyde
現地名: 4-ブロモチアゾール-2-カルボキシアルデヒド
英語名: 4-Bromo-2-formylthiazole
分子式: C4H2BrNOS
分子量: 192.03

名称と別名

4-bromothiazole-2-carboxaldehydeRefChem:520575627-487-84-Bromo-2-formylthiazole167366-05-44-bromothiazole-2-carbaldehyde4-bromo-1,3-thiazole-2-carbaldehyde2-Thiazolecarboxaldehyde, 4-bromo-MFCD066601224-bromo-2-thiazolecarboxaldehydeAKOS005256368PS-4862

名称をさらに表示

4-ブロモチアゾール-2-カルボキシアルデヒドthiazol-4-ol2-Formyl-4-bromo-1,3-thiazole4-Bromo-thiazol-2-carbaldehyde4-Bromo-2-thiazolecarbaldehyde4-Bromothiazole-2-carboxaldehyde 96%4-Bromo-1,3-thiazole-2-carboxaldehyde

BP-104062-Thiazolecarboxaldehyde,4-bromo-AM84573FT-0685286A19601SCHEMBL30401DTXSID00376797SBB066537

データベース識別子

CAS: 167366-05-4
PubChem CID: 2763187
DTXSID: DTXSID00376797
EC Number: 627-487-8
Nikkaji: J2.730.162B

物性

構造計算による物性

XLogP: 1.8
極性表面積: 58.2 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: 1
重原子数: 8
形式電荷: 0
複雑度: 100

物理化学的性質

融点: 66 · 66-70℃
沸点: 288 ℃ · 288℃
比重(密度): 1.92 · 1.920
闪点: 128 ℃ · 128℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder
酸解離定数(Pka): -2.33 · -2.33±0.10(Predicted)
InChI: InChI=1S/C4H2BrNOS/c5-3-2-8-4(1-7)6-3/h1-2H
InChIKey: JDUXMFGFGCJNGO-UHFFFAOYSA-N
SMILES: S1C=C(Br)N=C1C=O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P351+P338, P330, P337+P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.