methyl 2,2,2-trichloroacetate

• ChemBase编号: 110882
• 分子式: C3H3Cl3O2
• 平均质量: 177.41372
• 单一同位素质量: 175.91986238
• SMILES: COC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: COC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3
• InChIKey: VHFUHRXYRYWELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2,2-trichloroacetate
• IUPAC传统名: methyl trichloroacetate
• 别名: 三氯乙酸甲酯; Methyl trichloroacetate; METHYL TRICHLOROACETATE; Trichloroacetic acid methyl ester

登记号

• CAS号: 598-99-2
• EC号: 209-960-7
• MDL号: MFCD00000794
• Beilstein号: 1756075
• PubChem SID: 162096185; 24854562; 24862528
• PubChem CID: 11739

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6749368
• LogD (pH = 7.4): 1.6749368
• Log P: 1.6749368
• 摩尔折射率: 32.9274 cm^3
• 极化性: 12.953199 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Insoluble in water
• 熔点: -18°C
• 沸点: 152-153 °C(lit.); 154°C
• 闪点: 161.6 °F; 72 °C; 85°C(185°F)
• 密度: 1.488 g/mL at 25 °C(lit.); 1.489
• 折射率: 1.4570; n20/D 1.455(lit.)

安全信息

• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2533; UN2533
• 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; III
• 危险公开号: 20/21/22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H331-H302-H312-H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2533 6.1/PG 3

产品相关信息

• 纯度: 99%
• 级别: PESTANAL®, analytical standard
• 线性分子式: CCl3CO2CH3

详细说明

MP Biomedicals - 05216797

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 242497

包装
25 g in glass bottle

Sigma Aldrich - 36548

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

参考文献

• Convenient precursor of dichlorocarbene, which is generated by the action of alkoxide; see Ethyl trichloroacetate, B23282.
• Reaction with zinc in the presence of a Lewis acid generates a dimetallated intermediate, which reacts with aldehydes or ketones to give ɑ-chloroacrylic esters: Bull. Chem. Soc. Jpn., 53, 1698 (1980).