ethyl 2-bromo-2,2-difluoroacetate

• ChemBase编号: 8720
• 分子式: C4H5BrF2O2
• 平均质量: 202.9821064
• 单一同位素质量: 201.94409784
• SMILES: C(F)(F)(Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(Br)(F)F
• InChI: InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
• InChIKey: IRSJDVYTJUCXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-bromo-2,2-difluoroacetate
• IUPAC传统名: ethyl 2-bromo-2,2-difluoroacetate
• 别名: 二氟溴乙酸乙酯; Ethyl bromodifluoroacetate; ethyl 2-bromo-2,2-difluoroacetate; Bromodifluoroacetic acid ethyl ester; 2-Bromo-2,2-difluoro-1-ethoxyethan-1-one; 2-Bromo-2,2-difluoro-1-ethoxy-1-oxoethane; Bromo(difluoro)acetic acid ethyl ester; Ethyl bromo(difluoro)acetate 98%; Ethyl bromodifluoroacetate

登记号

• CAS号: 667-27-6
• EC号: 211-567-0
• MDL号: MFCD00042069
• Beilstein号: 1906095
• PubChem SID: 160972027; 24857811; 24850259
• PubChem CID: 69585

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7687443
• LogD (pH = 7.4): 1.7687443
• Log P: 1.7687443
• 摩尔折射率: 30.8149 cm^3
• 极化性: 11.921133 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

• 沸点: 112 °C/700 mmHg(lit.); 112°C/700mm; 112-114°C
• 闪点: 21 °C; 21°C; 21°C(69°F); 69.8 °F
• 密度: 1.583; 1.583 g/mL at 25 °C(lit.)
• 折射率: 1.3870; 1.3880; 1.39; n20/D 1.387; n20/D 1.387(lit.)

安全信息

• 保存注意事项: Corrosive/Highly Flammable/Light Sensitive; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2924; UN2924
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-34
• 安全公开号: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H225-H314; H225-H314-H318
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• 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 2924 3/PG 2

产品相关信息

• 纯度: ≥96.0% (GC); 97%; 98%; 98+%
• 级别: purum
• 线性分子式: BrCF2COOCH2CH3

详细说明

Apollo Scientific Ltd - PC3162

Treatment of the Reformatsky reagent with aldehydes and ketones affords 2,2-difluoro-3-hydroxy esters. Please enquire for references and other data for this item.

Sigma Aldrich - 295795

包装
5 g in glass bottle

Sigma Aldrich - 16900

Other Notes
通过 Reformatsky 反应合成 α,α-二氟-β-羟基酯类化合物1,2

参考文献

• Valuable building block for the introduction of the CF₂ group by Reformatsky reaction with aldehydes. A further development of this chemistry involves the generation of an ɑɑ-difluoro-?-lactone, followed by thermal decarboxylation as a high-yield route to 1,1-difluoroalkenes: J. Org. Chem., 60, 5378 (1995):