2,4,6-trichlorobenzoyl chloride

• ChemBase编号: 89261
• 分子式: C7H2Cl4O
• 平均质量: 243.90218
• 单一同位素质量: 241.8859754
• SMILES: O=C(c1c(cc(cc1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H
• InChIKey: OZGSEIVTQLXWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trichlorobenzoyl chloride
• IUPAC传统名: 2,4,6-trichlorobenzoyl chloride
• 别名: 2,4,6-三氯苯甲酰氯; 2,4,6-Trichlorobenzoyl chloride; 2,4,6-Trichlorobenzoyl chloride

登记号

• CAS号: 4136-95-2
• MDL号: MFCD00075323
• Beilstein号: 2050280
• PubChem SID: 162076143; 24861329
• PubChem CID: 2733703

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9762924
• LogD (pH = 7.4): 3.9762924
• Log P: 3.9762924
• 摩尔折射率: 51.5871 cm^3
• 极化性: 19.974146 Å^3
• 极化表面积: 17.07 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

• 沸点: 107-108 °C/6 mmHg(lit.); 107-108°C/6mm; 107-108°C/6mm
• 闪点: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• 密度: 1.561; 1.561 g/mL at 25 °C(lit.)
• 折射率: 1.5750; 1.5754; n20/D 1.5754(lit.)

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265; UN3265
• 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): 2; II
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: Cl3C6H2COCl

详细说明

Sigma Aldrich - 345504

包装
5 g in glass bottle
Application
可用于以高收率制备大环内酯。1

参考文献

• Reagent, introduced by Yamaguchi, which forms mixed anhydrides with acids, useful in the synthesis of esters: Bull. Chem. Soc. Jpn., 52, 1989 (1979), or lactones including macrolides: Chem. Lett., 1021 (1979). Superior to mesitylenesulfonyl chloride for macrolactonization, which has been achieved in the presence of DMAP without the need for high dilution: J. Org. Chem., 55, 7 (1990); Tetrahedron Lett., 31, 6367 (1990).