2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol

• ChemBase编号: 6528
• 分子式: C8H6F12O2
• 平均质量: 362.1128784
• 单一同位素质量: 362.01761807
• SMILES: OCC(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2
• InChIKey: XZJPYETUABEQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
• 别名: 1H,1H,8H,8H-十二氟-1,8-辛二醇; 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1,8-octanediol; 1H,1H,8H,8H-Dodecafluorooctane-1,8-diol; 1H,1H,8H,8H-Perfluorooctane-1,8-diol 98%; 1H,1H,8H,8H-Dodecafluoro-1,8-octanediol

登记号

• CAS号: 90177-96-1
• MDL号: MFCD00153145
• PubChem SID: 160969835
• PubChem CID: 3820533

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 2.995177
• LogD (pH = 7.4): 2.995172
• Log P: 2.9951773
• 摩尔折射率: 42.5616 cm^3
• 极化性: 16.780094 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.320049
• 质子受体: 2

分子性质

理化性质

• 熔点: 80-83°C; 80-88°C
• 沸点: >250°C; 105°C/0.08mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%