tert-butyl 2-chloroacetate

• ChemBase编号: 109377
• 分子式: C6H11ClO2
• 平均质量: 150.60334
• 单一同位素质量: 150.04475727
• SMILES: CC(C)(C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)OC(C)(C)C
• InChI: InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
• InChIKey: KUYMVWXKHQSIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-chloroacetate
• IUPAC传统名: tert-butyl 2-chloroacetate
• 别名: 氯乙酸叔丁酯; tert-Butyl chloroacetate; tert-BUTYLCHLOROACETATE; Chloroacetic acid tert-butyl ester; Chloro-acetic acid tert-butyl ester

登记号

• CAS号: 107-59-5
• EC号: 203-506-1
• MDL号: MFCD00000930
• Beilstein号: 1753006
• 默克索引号: 141563
• PubChem SID: 24851243; 162096274
• PubChem CID: 66052

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5138518
• LogD (pH = 7.4): 1.5138518
• Log P: 1.5138518
• 摩尔折射率: 35.9716 cm^3
• 极化性: 14.433568 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118 - 120°C
• 沸点: 155°C; 48-49 °C/11 mmHg(lit.)
• 闪点: 116.6 °F; 46°C(115°F); 47 °C
• 密度: 1.053; 1.053 g/mL at 25 °C(lit.)
• 折射率: 1.4230; n20/D 1.423; n20/D 1.423(lit.)
• 疏水性(logP): 1.752

安全信息

• RTECS编号: AF8985500
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2920; UN2929
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-20/21/22-36/37/38-50/53; 20/21/22-34; R:36/37/38
• 安全公开号: 26-36/37/39-45; 26-36/37-45-60-61; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H226-H302-H312-H314-H331; H331-H302-H312-H315-H319-H335-H226-H400-H410
• GHS警示性声明: P261-P280-P305 + P351 + P338-P310; P280H-P273-P305+P351+P338-P309-P310-P501A
• 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 2920 8/PG 2

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 97%; 98%
• 级别: purum
• 线性分子式: ClCH2COOC(CH3)3

详细说明

MP Biomedicals - 05210823

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 186791

包装
25, 100 g in glass bottle

参考文献

• The reaction with imines has also been used in the preparation of aziridines by a nitrogen analogue of the Darzens reaction: J. Chem. Soc., Chem. Commun., 602 (1977).
• Darzens condensation (see Ethyl chloroacetate, A15554) with carbonyl compounds gives t-butyl glycidic esters, which readily undergo decarboxylative elimination to the homologous aldehydes. See, for example: Rec. Trav. Chim.,89, 18 (1970).