ethyl 2-chloro-2,2-difluoroacetate

• ChemBase编号: 9122
• 分子式: C4H5ClF2O2
• 平均质量: 158.5311064
• 单一同位素质量: 157.99461352
• SMILES: C(C(=O)OCC)(Cl)(F)F
• Canonical SMILES: CCOC(=O)C(Cl)(F)F
• InChI: InChI=1S/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
• InChIKey: GVCAWQUJCHZRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-2,2-difluoroacetate
• IUPAC传统名: ethyl 2-chloro-2,2-difluoroacetate
• 别名: 二氟氯乙酸乙酯; Ethyl chlorodifluoroacetate; Ethyl chlorodifluoroacetate; Ethyl 2-chloro-2,2-difluoroethanoate; Chloro(difluoro)acetic acid ethyl ester; Ethyl chloro(difluoro)acetate 98%; Chlorodifluoroacetic acid ethyl ester

登记号

• CAS号: 383-62-0
• EC号: 206-850-0
• MDL号: MFCD00013662
• Beilstein号: 1761413
• PubChem SID: 160972429; 24870471
• PubChem CID: 67843

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6183715
• LogD (pH = 7.4): 1.6183715
• Log P: 1.6183715
• 摩尔折射率: 28.0064 cm^3
• 极化性: 10.703101 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: 96-97°C; 96-97.5 °C(lit.); 96-97°C
• 闪点: 18 °C; 18°C; 18°C(64°F); 64.4 °F
• 密度: 1.252; 1.252 g/mL at 25 °C(lit.)
• 折射率: 1.3577; 1.3580; n20/D 1.358(lit.)

安全信息

• 保存注意事项: Highly Flammable/Corrosive/Lachrymatory; IRRITANT, FLAMMABLE; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 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: 11-34
• 安全公开号: 16-26-27-36/37/39-45; 16-26-33-36/37/39-45
• TSCA收录: false; 是
• 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: 98%; 99%
• 线性分子式: ClCF2CO2C2H5

详细说明

Sigma Aldrich - 469599

包装
25 mL in glass bottle

参考文献

• For conversion to difluoromalonaldehyde derivatives, see: J. Chem. Soc., Chem. Commun., 540 (1992). These may be used in the synthesis of ɑ, ɑ -difluoro functionalized esters and amides.
• Wittig reactions with phosphorus ylides give enol ethers, which are useful precursors of various fluorinated derivatives: J. Org. Chem., 57, 3807 (1992); Org. Synth., 75, 153 (1997). See Ethyl trifluoroacetate, A11520, for reaction scheme.