2,4,6-trichloropyrimidine

• ChemBase编号: 24232
• 分子式: C4HCl3N2
• 平均质量: 183.42314
• 单一同位素质量: 181.92053108
• SMILES: c1(nc(cc(n1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C4HCl3N2/c5-2-1-3(6)9-4(7)8-2/h1H
• InChIKey: DPVIABCMTHHTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trichloropyrimidine
• IUPAC传统名: pyrimidine, 2,4,6-trichloro-
• 别名: 2,4,6-三氯嘧啶; 2,4,6-Trichloropyrimidine; 2,4,6-Trichloro-1,3-diazine; 2,4,6-Trichloropyrimidine 98%; 2,4,6-Trichloropyrimidine; 2,4,6-Trichloro-pyrimidine; NSC 6494

登记号

• CAS号: 3764-01-0
• EC号: 223-183-0
• MDL号: MFCD00006063
• Beilstein号: 118284
• PubChem SID: 24900301; 160987539; 24889479
• PubChem CID: 77378

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6067295
• LogD (pH = 7.4): 2.6067295
• Log P: 2.6067295
• 摩尔折射率: 39.9531 cm^3
• 极化性: 14.644699 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; Ethyl Acetate
• 外观: Colorless to Pale Yellow Oil
• 熔点: 21-25°C; 23 - 25°C; 23-25 °C(lit.); 23-25°C
• 沸点: 210-215 °C(lit.); 210-215°C; 213-215°C; 213-215°C
• 闪点: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• 密度: 1.595; 1.595 g/mL at 20 °C(lit.)
• 折射率: 1.5700; n20/D 1.57(lit.); n20/D 1.570
• 疏水性(logP): 1.883
• 转变温度: solidification point 22-25 °C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Corrosive/Harmful/Irritant/Lachrymatory; IRRITANT, AVOID SKIN CONTACT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38; 34
• 安全公开号: 26-36; 26-36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H314
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 97%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C4HCl3N2

详细说明

Sigma Aldrich - T56200

包装
25 g in glass bottle

Toronto Research Chemicals - T774180

Fungitoxic substance.

参考文献

• Coteron, J., et al.: J. Med. Chem., 53, 6129 (2010)
• Read, M., et al.: Bioorg. Med. Chem., 18, 3885 (2010)
• Selective Suzuki coupling with arylboronic acids has been reported to give 6-arylpyrimidines: J. Heterocycl. Chem., 43, 127 (2006).