3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane

• ChemBase编号: 97299
• 分子式: C5ClF9O
• 平均质量: 282.4915288
• 单一同位素质量: 281.94939628
• SMILES: O1C(C(C1(C(F)(F)F)C(F)(F)F)(Cl)F)(F)F
• Canonical SMILES: FC(C1(OC(C1(F)Cl)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C5ClF9O/c6-2(7)1(3(8,9)10,4(11,12)13)16-5(2,14)15
• InChIKey: MZFYDPWOBWSYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane
• IUPAC传统名: 3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane
• 别名: 2,2-Bis(trifluoromethyl)-x-chlorotrifluorooxetane

登记号

• PubChem SID: 162105021
• PubChem CID: 15184876

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8289614
• LogD (pH = 7.4): 3.8289614
• Log P: 3.8289614
• 摩尔折射率: 31.6551 cm^3
• 极化性: 12.182465 Å^3
• 极化表面积: 9.23 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

• 沸点: 52-57°C/723.7mm
• 闪点: none°C

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - PC4290

Approximately 50:50 mixture of isomers where x= 3 and 4. Approximately 50:50 mixture of isomers, x= 3,4