bis(hexafluoropropan-2-one) trihydrate

• ChemBase编号: 8848
• 分子式: C6H6F12O5
• 平均质量: 386.0896784
• 单一同位素质量: 386.00236193
• SMILES: O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.O.O.O
• Canonical SMILES: O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.O.O.O
• InChI: InChI=1S/2C3F6O.3H2O/c2*4-2(5,6)1(10)3(7,8)9;;;/h;;3*1H2
• InChIKey: VAIZVCMDJPBJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(hexafluoropropan-2-one) trihydrate
• IUPAC传统名: bis(hexafluoroacetone) trihydrate
• 别名: Hexafluoroacetone sesquihydrate; 1,1,1,3,3,3-Hexafluoropropan-2-one sesquihydrate; Perfluoroacetone sesquihydrate 98%; Hexafluoroacetone sesquihydrate

登记号

• CAS号: 13098-39-0
• MDL号: MFCD06800792
• PubChem SID: 160972155
• PubChem CID: 3032602

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.370937
• LogD (pH = 7.4): 2.370937
• Log P: 2.370937
• 摩尔折射率: 18.2152 cm^3
• 极化性: 6.654775 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 18-21°C
• 闪点: none°C
• 密度: 1.69; 1.690

安全信息

• 保存注意事项: IRRITANT, TOXIC; Toxic/Irritant/Keep Cold
• RTECS编号: UC2660000
• TSCA收录: false

产品相关信息

• 纯度: 98%