2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethan-1-ol

• ChemBase编号: 12051
• 分子式: C6H6F8O4
• 平均质量: 294.0966656
• 单一同位素质量: 294.01383443
• SMILES: OCC(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H6F8O4/c7-3(8,1-15)17-5(11,12)6(13,14)18-4(9,10)2-16/h15-16H,1-2H2
• InChIKey: CWIAFBQLWOMNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethan-1-ol
• IUPAC传统名: 2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethanol
• 别名: 2,2,4,4,5,5,7,7-Octafluoro-3,6-dioxaoctane-1,8-diol; Fluorinated triethylene glycol; 1H,1H,8H,8H-Perfluoro-3,6-dioxaoctane-1,8-diol; 1H,1H,8H,8H-Octafluoro-3,6-dioxaoctane-1,8-diol

登记号

• CAS号: 129301-42-4
• MDL号: MFCD03094435
• PubChem SID: 160975358
• PubChem CID: 2778710

理论计算性质

• Acid pKa: 11.623569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0899243
• LogD (pH = 7.4): 2.0898988
• Log P: 2.0899246
• 摩尔折射率: 38.901 cm^3
• 极化性: 14.659401 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 67-68°C
• 沸点: 103°C/1.3mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 98%