1,1,2,2,3,4-hexafluoro-3,4-bis(trifluoromethyl)cyclobutane

• ChemBase编号: 6646
• 分子式: C6F12
• 平均质量: 300.0450384
• 单一同位素质量: 299.98083864
• SMILES: C1(C(C(C1(F)C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• Canonical SMILES: FC(C1(F)C(F)(F)C(C1(F)C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6F12/c7-1(5(13,14)15)2(8,6(16,17)18)4(11,12)3(1,9)10
• InChIKey: RBTROQHBNLSUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,2,2,3,4-hexafluoro-3,4-bis(trifluoromethyl)cyclobutane
• IUPAC传统名: 1,1,2,2,3,4-hexafluoro-3,4-bis(trifluoromethyl)cyclobutane
• 别名: 全氟-1,2-二甲基环丁烷（顺反异构体混合物）; 全氟-1,2-二甲基环丁烷; 1,1,2,2,3,4-Hexafluoro-3,4-bis(trifluoromethyl)cyclobutane, mixture of cis and trans; Perfluoro-1,2-dimethylcyclobutane; Dodecafluorodimethylcyclobutane; Perfluoro-1,2-dimethylcyclobutane; Perfluoro(dimethylcyclobutane) 97%

登记号

• CAS号: 2994-71-0; 28677-00-1
• EC号: 221-065-3
• MDL号: MFCD00013737
• PubChem SID: 24872899; 160969953
• PubChem CID: 92944

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.6805289
• LogD (pH = 7.4): 3.6805289
• Log P: 3.6805289
• 摩尔折射率: 28.5562 cm^3
• 极化性: 11.513795 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -32 °C(lit.); -32°C; -32°C
• 沸点: 45 °C(lit.); 45°C; 45°C
• 密度: 1.62; 1.620; 1.67 g/mL at 25 °C(lit.)
• 折射率: 1.254; 1.2540; 1.255; n20/D 1.3(lit.)

安全信息

• 保存注意事项: Irritant/Keep Cold
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 11-36/37/38
• 安全公开号: 16-26-36
• TSCA收录: true; 是
• 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, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95%; 97%; 97%, remainder 1,3-isomer
• 杂质: ≤5% 2,4-isomer
• 线性分子式: C4F6(CF3)2

详细说明

Apollo Scientific Ltd - PC5979K

Mixture of 97% 1,2-isomer; balance 1,3-isomer

Sigma Aldrich - 494399

包装
25 mL in ampule