ethyl 2-chloro(1,2-13C2)acetate

• ChemBase编号: 168467
• 分子式: C4H7ClO2
• 平均质量: 124.53548968
• 单一同位素质量: 124.02016682
• SMILES: [13C](=O)([13CH2]Cl)OCC
• Canonical SMILES: CCO[13C](=O)[13CH2]Cl
• InChI: InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1,4+1
• InChIKey: VEUUMBGHMNQHGO-CQDYUVAPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro(1,2-^1^3C₂)acetate
• IUPAC传统名: ethyl 2-chloro(1,2-^1^3C₂)acetate
• 别名: 2-Chloro-acetic Acid Ethyl Ester-13C2; (Ethoxycarbonyl)methyl-13C2 Chloride; 2-Chloroacetic Acid-13C2 Ethyl Ester; Ethyl 2-Monochloroacetate-13C2; Ethyl Chloracetate-13C2; Ethyl α-Chloroacetate-13C2; NSC 8833-13C2; Ethyl Chloroacetate-13C2

登记号

• PubChem SID: 162262599
• PubChem CID: 71316552

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.8167001
• LogD (pH = 7.4): 0.8167001
• Log P: 0.8167001
• 摩尔折射率: 26.9146 cm^3
• 极化性: 10.801626 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate

详细说明

Toronto Research Chemicals - E901782

Reagent used in the preparation of carbon labelled heterocycles.