ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

• ChemBase编号: 96464
• 分子式: C6H5F7O2
• 平均质量: 242.0915224
• 单一同位素质量: 242.01777694
• SMILES: O(C(=O)C(C(F)(F)C(F)(F)F)(F)F)CC
• Canonical SMILES: CCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
• InChIKey: JVHJRIQPDBCRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
• IUPAC传统名: ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
• 别名: 七氟丁酸乙酯; 七氟丁酸乙酯; 庚氟丁酸乙酯; ETHYL HEPTAFLUOROBUTYRATE; Heptafluorobutyric acid ethyl ester; Ethyl heptafluorobutyrate; Ethyl heptafluorobutyrate; Ethyl heptafluorobutanoate 98%; Ethyl perfluorobutyrate

登记号

• CAS号: 356-27-4
• EC号: 206-602-1
• MDL号: MFCD00000434
• Beilstein号: 1794634
• PubChem SID: 162083113; 24850489
• PubChem CID: 9644

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8129704
• LogD (pH = 7.4): 2.8129704
• Log P: 2.8129704
• 摩尔折射率: 32.5076 cm^3
• 极化性: 12.447227 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 95-98°C; 95-98°C
• 闪点: 14 °C; 14°C; 14°C(57°F); 57.2 °F
• 密度: 1.396; 1.396 g/mL at 25 °C(lit.); 1.398
• 折射率: 1.3020; 1.3032; n20/D 1.302(lit.)

安全信息

• 保存注意事项: Highly Flammable/Irritant
• RTECS编号: ET4200000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3272; UN3272
• 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: 11-36/37/38; R:10
• 安全公开号: 16-26-33-36; 16-26-33-37; S:9-16-29
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-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
• RID/ADR: UN 3272 3/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: CF3CF2CF2COOCH2CH3

详细说明

MP Biomedicals - 05201923

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 175145

包装
25, 100 g in glass bottle

参考文献

• Perfluoroalkyl carboxylate esters undergo Wittig reactions with phosphorus ylides, leading to 1-perfluoroalkyl 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.