4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one

• ChemBase编号: 70784
• 分子式: C5H5ClO3
• 平均质量: 148.5444
• 单一同位素质量: 147.9927217
• SMILES: o1c(=O)oc(c1C)CCl
• Canonical SMILES: ClCc1oc(=O)oc1C
• InChI: InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
• InChIKey: QCLFSYYUWPUWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one
• IUPAC传统名: 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one
• 别名: 4-氯甲基-5-甲基-1,3-二氧杂环戊烯-2-酮; 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one; (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl Chloride; 4-Chloromethyl-5-methyl-2-oxo-1,3-dioxole; 4-Chloromethyl-5-methyl-1,3-dioxol-2-one; 4-Chloromethyl-5-methyl-1,3-dioxol-2-one; 4-Chloromethyl-5-methyl-2-oxo-1,3-dioxole; 4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one; 4-Chloromethyl-5-methyl-1,3-dioxol-2-one

登记号

• CAS号: 80841-78-7
• MDL号: MFCD07787494
• Beilstein号: 4798926
• PubChem SID: 162036494
• PubChem CID: 9855518

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4404067
• LogD (pH = 7.4): 1.4404067
• Log P: 1.4404067
• 摩尔折射率: 32.6779 cm^3
• 极化性: 12.433123 Å^3
• 极化表面积: 35.53 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

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Oil
• 沸点: >90°C/2mm
• 闪点: 129 °C; 129°C(264°F); 264.2 °F
• 疏水性(logP): 0.179

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26; 26-36/37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-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: ≥97.5% (HPLC); 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClO3

详细说明

Sigma Aldrich - 671975

包装
1, 5 g in glass bottle

Toronto Research Chemicals - C369335

4-Chloromethyl-5-methyl-1,3-dioxol-2-one is an important reagent in the preparation of angiotensin II receptor antagonist such as Olmesratan Medoxomil (O550000). 4-Chloromethyl-5-methyl-1,3-dioxol-2-one is also used in the preparation of prodrugs of ampic

参考文献

• Ikeda, S. et al.: Chem. Pharmac. Bull., 32, 4316 (1984)
• Wu, T. Yaox. Xueb., 41, 537 (1984)