ethyl 2-bromo-2-fluoroacetate

• ChemBase编号: 8725
• 分子式: C4H6BrFO2
• 平均质量: 184.9916432
• 单一同位素质量: 183.95351965
• SMILES: O=C(C(F)Br)OCC
• Canonical SMILES: CCOC(=O)C(Br)F
• InChI: InChI=1S/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
• InChIKey: ULNDTPIRBQGESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-bromo-2-fluoroacetate
• IUPAC传统名: ethyl 2-bromo-2-fluoroacetate
• 别名: 溴氟乙酸乙酯; Ethyl bromofluoroacetate; Ethyl bromofluoroacetate; Bromofluoroacetic acid ethyl ester; ethyl 2-bromo-2-fluoroacetate; Ethyl bromofluoroacetate 98%

登记号

• CAS号: 10-35-5; 401-55-8
• EC号: 206-928-4
• MDL号: MFCD00042095
• PubChem SID: 160972032; 24868678
• PubChem CID: 2733407

理论计算性质

• Acid pKa: 19.684181
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.82794154
• LogD (pH = 7.4): 0.82794154
• Log P: 0.82794154
• 摩尔折射率: 30.0353 cm^3
• 极化性: 11.866853 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: 154 °C(lit.); 154°C; 154°C
• 闪点: 159.8 °F; 70°C; 70°C(158°F); 71 °C
• 密度: 1.540; 1.5407; 1.541; 1.565 g/mL at 25 °C(lit.)
• 折射率: 1.424; 1.4250; 1.4255; n20/D 1.424(lit.)
• 疏水性(logP): 1.587

安全信息

• 保存注意事项: IRRITANT, TOXIC; Toxic
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38; 23/24/25-37/38-41
• 安全公开号: 26-36; 4-9-20-23-26-27-36/37/39-45
• TSCA收录: true; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H311-H331-H315-H335-H318-H227; H302-H312-H315-H319-H332-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: BrCH(F)CO2C2H5

详细说明

MP Biomedicals - 05223294

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3164

Versatile fluorinated building block. Intermediate for the synthesis of 2-fluoro-3-hydroxy esters, 2-fluoro-3-keto esters and ethyl 2-fluoroalkanoates, ask for references.

Sigma Aldrich - 452114

Application
用于合成多氟烷基取代的氟代烯醇醚1以及 N-保护 α-氟代甘氨酸的中间体。2
包装
5 g in glass bottle

参考文献

• Undergoes Reformatsky reactions with Zn and carbonyl compounds under various conditions. Superior results have been obtained in the presence of a catalytic amount of CeCl₃: J. Org. Chem., 67, 72 (2002):