(1S,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 164684
• 分子式: C9H10ClF3O2
• 平均质量: 242.6227096
• 单一同位素质量: 242.0321419
• SMILES: C1([C@H]([C@@H]1/C=C(\Cl)/C(F)(F)F)C(=O)O)(C)C
• Canonical SMILES: Cl/C(=C\[C@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F
• InChI: InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/b5-3-/t4-,6+/m0/s1
• InChIKey: SPVZAYWHHVLPBN-MDMYCTLOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: (1S,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: (1R,3R)-rel-3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-cyclopropanecarboxylic Acid; cis-3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-cyclopropanecarboxylic Acid

登记号

• CAS号: 72748-35-7
• PubChem SID: 162258819
• PubChem CID: 12942379

理论计算性质

• Acid pKa: 3.8013098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.85801125
• LogD (pH = 7.4): -0.70283884
• Log P: 2.5589416
• 摩尔折射率: 49.5825 cm^3
• 极化性: 18.345236 Å^3
• 极化表面积: 37.3 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
• 外观: Off-White Solid
• 熔点: 102-105°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C422000

Reagent used in the synthesis of cyhalothric pesticides and fungicides.

参考文献

• Sun, C., et al.: Bioorg. Med. Chem., 14, 8574 (2006)