2,4-dichloro-1,3-thiazole-5-carbaldehyde

• ChemBase编号: 64262
• 分子式: C4HCl2NOS
• 平均质量: 182.02784
• 单一同位素质量: 180.91559002
• SMILES: n1c(c(sc1Cl)C=O)Cl
• Canonical SMILES: O=Cc1sc(nc1Cl)Cl
• InChI: InChI=1S/C4HCl2NOS/c5-3-2(1-8)9-4(6)7-3/h1H
• InChIKey: CFEKBKCGPASOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-1,3-thiazole-5-carbaldehyde
• IUPAC传统名: 2,4-dichloro-1,3-thiazole-5-carbaldehyde
• 别名: 2,4-二氯噻唑-5-甲醛; 2,4-Dichloro-5-formyl-1,3-thiazole; 2,4-Dichloro-1,3-thiazole-5-carboxaldehyde; 2,4-Dichloro-thiazole-5-carbaldehyde; 2,4-Dichlorothiazole-5-carboxaldehyde; 2,4-Dichloro-5-thiazolecarboxaldehyde; 2,4-Dichloro-5-formylthiazole; 2,4-Dichloro-5-thiazolecarboxaldehyde; 2,4-Dichlorothiazole-5-carboxaldehyde; 2,4-dichloro-1,3-thiazole-5-carbaldehyde

登记号

• CAS号: 92972-48-0
• MDL号: MFCD00793013
• PubChem SID: 162030001
• PubChem CID: 1488672

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2152166
• LogD (pH = 7.4): 2.2152166
• Log P: 2.2152166
• 摩尔折射率: 38.5265 cm^3
• 极化性: 14.245218 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 39 - 41°C; 47-53 °C; 47-53°C; 48-49°C
• 沸点: 180°C/20mm
• 闪点: >110 °C; >110°C; >230 °F
• 分配系数: 2.609
• 疏水性(logP): 1.861

安全信息

• 保存注意事项: IRRITANT; Toxic/Irritant/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36; 36/37/38
• 安全公开号: 26; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H319; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4HCl2NOS

详细说明

Sigma Aldrich - 724300

包装
1 g in glass bottle

Toronto Research Chemicals - D435925

Used in the synthesis of some novel thiazolidine-2,4-dione derivatives having antimicrobial activity.

参考文献

• Colca, J., et al.: J. Biol. Chem., 278, 21972 (2003)
• Galimand, M., et al.: Antimicrob. Agents Chemother., 47, 2565 (2003)
• Rostom, S., et al.: Bioorg. Med. Chem., 17, 882 (2003)