1,3-dimethyl 2-fluoropropanedioate

• ChemBase编号: 54938
• 分子式: C5H7FO4
• 平均质量: 150.1050832
• 单一同位素质量: 150.03283692
• SMILES: C(=O)(C(C(=O)OC)F)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)F
• InChI: InChI=1S/C5H7FO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
• InChIKey: ZVXHZSXYHFBIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 2-fluoropropanedioate
• IUPAC传统名: 1,3-dimethyl 2-fluoropropanedioate
• 别名: 氟丙二酸二甲酯; Fluoromalonic acid dimethyl ester; Dimethyl fluoromalonate; Dimethyl fluoromalonate 97%; Dimethyl 2-fluoromalonate

登记号

• CAS号: 344-14-9
• EC号: 000-000-0
• MDL号: MFCD00054680
• Beilstein号: 1768414
• PubChem SID: 162059701
• PubChem CID: 2737111

理论计算性质

• Acid pKa: 11.541377
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13660376
• LogD (pH = 7.4): 0.13657282
• Log P: 0.13660416
• 摩尔折射率: 28.1721 cm^3
• 极化性: 11.53164 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 111-112°C/45mm; 111-112°C/45mm
• 折射率: 1.4032

安全信息

• 保存注意事项: IRRITANT-HARMFUL, TOXIC; Toxic
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 97%; 98%

详细说明

Apollo Scientific Ltd - PC3013

Active fluoromethylene group, useful reagent for the synthesis of fluoro-heterocycles, e.g Pyrimidines; also can produce fluorinated trisubstituted alkenes, ask for refs.

参考文献

• Useful fluorinated building block. Reaction of the Na derivative with ɑ ?-unsaturated ketones or esters has been reported. At room temperature, a normal Michael reaction occurs, but on heating, reaction proceeds by a domino pathway providing a route to fluorinated trisubstituted alkenes: J. Org. Chem., 63, 7525 (1998):