4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl 2-methylprop-2-enoate

• ChemBase编号: 9004
• 分子式: C14H11F15O3
• 平均质量: 512.211388
• 单一同位素质量: 512.04686751
• SMILES: FC(C(C(C(C(C(F)(F)CC(COC(=O)C(=C)C)O)(F)F)(F)F)(F)F)(F)C(F)(F)F)(F)F
• Canonical SMILES: OC(CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3
• InChIKey: RPDBRTLKDYJCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl 2-methylprop-2-enoate
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl 2-methylprop-2-enoate
• 别名: 3-(全氟-5-甲基己基)-2-羟基丙基甲基丙烯酸酯; 3-(Perfluoro-5-methylhexyl)-2-hydroxypropyl methacrylate; 4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl methacrylate

登记号

• CAS号: 16083-81-1
• MDL号: MFCD00236099
• PubChem SID: 160972311; 24870981
• PubChem CID: 2776226

理论计算性质

• Acid pKa: 14.23213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.844982
• LogD (pH = 7.4): 5.844982
• Log P: 5.844982
• 摩尔折射率: 70.5641 cm^3
• 极化性: 27.086119 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 270 °C(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.561; 1.561 g/mL at 25 °C(lit.)
• 折射率: 1.35; 1.350; n20/D 1.368(lit.)

安全信息

• 保存注意事项: Flammable/Keep Cold; 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
• TSCA收录: false
• 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: 97%
• 其他组分: 100 ppm 4-tert-butylcatechol as inhibitor
• 线性分子式: H2C=C(CH3)CO2CH2CH(OH)CH2(CF2)4CF(CF3)2