3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate

• ChemBase编号: 138357
• 分子式: C12H7F15O2
• 平均质量: 468.158828
• 单一同位素质量: 468.02065276
• SMILES: C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)8(16,17)10(20,21)9(18,19)7(15,11(22,23)24)12(25,26)27/h2H,1,3-4H2
• InChIKey: UZNPGWWLKHTVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate
• IUPAC传统名: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl prop-2-enoate
• 别名: 3,3,4,4,5,5,6,6,7,8,8,8-十二氟-7-(三氟甲基)丙烯酸辛酯; 3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octyl acrylate

登记号

• CAS号: 50836-65-2
• MDL号: MFCD00236111
• PubChem SID: 162232613; 24870996
• PubChem CID: 2776220

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.0797668
• LogD (pH = 7.4): 6.0797668
• Log P: 6.0797668
• 摩尔折射率: 60.2445 cm^3
• 极化性: 23.015574 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 216 °C(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.607 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.341(lit.)

安全信息

• 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: 97%
• 其他组分: 100 ppm 4-tert-butylcatechol as inhibitor
• 线性分子式: H2C=CHCO2CH2CH2(CF2)4CF(CF3)2