dichloro-1,2,5-thiadiazole

• ChemBase编号: 122053
• 分子式: C2Cl2N2S
• 平均质量: 155.0058
• 单一同位素质量: 153.91592437
• SMILES: c1(c(nsn1)Cl)Cl
• Canonical SMILES: Clc1nsnc1Cl
• InChI: InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1
• InChIKey: YNZQOVYRCBAMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dichloro-1,2,5-thiadiazole
• IUPAC传统名: dichloro-1,2,5-thiadiazole
• 别名: 3,4-二氯-1,2,5-噻二唑; 3,4-dichloro-1,2,5-thiadiazole; 3,4-Dichloro-1,2,5-thiadiazole; 4,5-Dichloro-2,1,3-thiadiazole

登记号

• CAS号: 5728-20-1
• EC号: 227-232-7
• MDL号: MFCD00010072
• Beilstein号: 606585
• PubChem SID: 162216406; 24855668
• PubChem CID: 79804

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.004141
• LogD (pH = 7.4): 2.004141
• Log P: 2.004141
• 摩尔折射率: 32.5664 cm^3
• 极化性: 11.533679 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Colorless Oil
• 沸点: 157-159°C; 158 °C(lit.)
• 闪点: >100°C(212°F)
• 密度: 1.644; 1.648 g/mL at 25 °C(lit.)
• 折射率: 1.5620; n20/D 1.561(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Hygroscopic
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN2810
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 25-52/53; 36/37/38
• 安全公开号: 26-37/39; 36/39-45-61
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H402-H412; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P273-P264-P301+P310-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C2Cl2N2S

详细说明

Sigma Aldrich - 258903

包装
10, 50 g in glass bottle

Toronto Research Chemicals - D435985

3,4-Dichloro-1,2,5-thiadiazole is a chlorinated thiadiazole that is a potent inhibitors of nitrification in soil. 3,4-Dichloro-1,2,5-thiadiazole is used as a building block in the preparaton of the β-adrenergic blocking agent, Timolol (T443700).

参考文献

• McCarty, G.W. et al.: Biol. Fert. Soils, 8, 204 (1989)
• Weinstock, L. et al.: J. Med. Chem., 23, 1178 (1989)