4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl prop-2-enoate

• ChemBase编号: 98774
• 分子式: C11H9F11O3
• 平均质量: 398.1697952
• 单一同位素质量: 398.03760457
• SMILES: O(CC(O)CC(C(F)(F)C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(=O)C=C
• Canonical SMILES: C=CC(=O)OCC(CC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)O
• InChI: InChI=1S/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2
• InChIKey: UMWCHHTXFDYJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl prop-2-enoate
• IUPAC传统名: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl prop-2-enoate
• 别名: 丙烯酸3-(全氟-3-甲基丁基)2-羟丙酯; 3-(Perfluoro-3-methylbutyl)-2-hydroxypropyl acrylate 97%; 4,4,5,5,6,7,7,7-Octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl acrylate

登记号

• CAS号: 16083-76-4
• MDL号: MFCD00236110
• PubChem SID: 24871011; 162085140
• PubChem CID: 2776196

理论计算性质

• Acid pKa: 14.232314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0481462
• LogD (pH = 7.4): 4.0481462
• Log P: 4.0481462
• 摩尔折射率: 56.871 cm^3
• 极化性: 21.688414 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 68-71 °C/0.5 mmHg(lit.); 68-71°C/0.5mm
• 闪点: 113 °C; 235.4 °F
• 密度: 1.516; 1.516 g/mL at 25 °C(lit.)
• 折射率: 1.355; n20/D 1.368(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 96%
• 其他组分: 100 ppm 4-tert-butylcatechol as inhibitor
• 线性分子式: H2C=CHCO2CH2CH(OH)CH2CF2CF2CF(CF3)2