6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol

• ChemBase编号: 99010
• 分子式: C9H9F9O3
• 平均质量: 336.1515888
• 单一同位素质量: 336.04079813
• SMILES: O1C(CC(CC1(C)C(F)(F)F)(O)C(F)(F)F)(O)C(F)(F)F
• Canonical SMILES: OC1(CC(C)(OC(C1)(O)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H9F9O3/c1-4(7(10,11)12)2-5(19,8(13,14)15)3-6(20,21-4)9(16,17)18/h19-20H,2-3H2,1H3
• InChIKey: ZHZPKMZKYBQGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol
• IUPAC传统名: 6-methyl-2,4,6-tris(trifluoromethyl)oxane-2,4-diol
• 别名: 2,4-Dihydroxy-6-methyl-2,4,6-tris(trifluoromethyl)tetrahydro-2H-pyran; 6-Methyl-2,4,6-tris(trifluoromethyl)tetrahydro-2H-pyran-2,4-diol

登记号

• CAS号: 429-01-6
• PubChem SID: 162085312
• PubChem CID: 21731431

理论计算性质

• Acid pKa: 8.3893585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6518772
• LogD (pH = 7.4): 2.6101015
• Log P: 2.6524365
• 摩尔折射率: 48.009 cm^3
• 极化性: 18.291468 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98-100°C
• 闪点: none°C

安全信息

• 保存注意事项: Irritant