tetrachlorobenzene-1,3-dicarbonitrile

• ChemBase编号: 126545
• 分子式: C8Cl4N2
• 平均质量: 265.911
• 单一同位素质量: 263.88155873
• SMILES: Clc1c(C#N)c(Cl)c(C#N)c(Cl)c1Cl
• Canonical SMILES: N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
• InChIKey: CRQQGFGUEAVUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetrachlorobenzene-1,3-dicarbonitrile
• IUPAC传统名: chlorothalonil
• 别名: 四氯间苯二甲腈; 百菌清; 百菌清 溶液; Dicyanotetrachlorobenzene; 2,4,5,6-Tetrachloro-1,3-dicyanobenzene; Nopcocide; Tetrachlorobenzene-1,3-dicarbonitrile; Tetrachloroisophthalodinitrile; Chlorothalonil; 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile; Bravo; Daconil; tetrachloroisophthalonitrile; Chlorothalonil; Chlorothalonil solution

登记号

• CAS号: 1897-45-6
• EC号: 217-588-1; 200-835-2
• MDL号: MFCD00045594
• Beilstein号: 1978326
• PubChem SID: 24899082; 162220877; 24862863; 24863044
• PubChem CID: 15910
• CHEBI ID: 3639
• CHEMBL: 468167
• Chemspider ID: 13861400
• KEGG ID: C11037
• 美国药典/FDA物质标识码: J718M71A7A
• 维基百科标题: Chlorothalonil

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.101617
• LogD (pH = 7.4): 4.101617
• Log P: 4.101617
• 摩尔折射率: 56.7204 cm^3
• 极化性: 21.85248 Å^3
• 极化表面积: 47.58 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: 0.06 g/100 ml in water
• 外观: white crystalline solid
• 熔点: 250 °C
• 沸点: 350 °C (760 mmHg)
• 闪点: 2 °C; 35.6 °F
• 密度: 1.8 g cm^-3, solid
• 分配系数: 2.88-3.86
• 疏水性(logP): 3.47

安全信息

• RTECS编号: NT2600000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 2811
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; 26-37-40-41-43-50/53
• 安全公开号: 16-36/37; 28-36/37/39-45-60-61
• GHS危险品标识: GHS02; GHS05; GHS06; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332; H317-H318-H330-H335-H351-H410
• GHS警示性声明: P210-P280-P305 + P351 + P338; P260-P273-P280-P284-P305 + P351 + P338-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%
• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 250 mg
• Empirical Formula (Hill Notation): C8Cl4N2

详细说明

Sigma Aldrich - 36981

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 36791

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C411250

Chlorothalonil is a polychlorinated aromatic broad spectrum non-systematic fungicide. Chlorothalonil is used heavily in agriculture field on crops such as peanuts, potatoes and tomatoes. Chlorothalonil is a probable human carcinogen (Group B2) and is high

参考文献

• Tillman, R. et al.: Pest. Biochem. Physiol., 3, 160 (1973)
• White, L. et al.: Pest. Manag. Sci., 62, 126 (1973)
• Haugaard, J.: Dask Kemi, 76, 29 (1973)