1,1,1-trifluoro-5-methyl-2-phenylhex-3-yne-2,5-diol

• ChemBase编号: 93144
• 分子式: C13H13F3O2
• 平均质量: 258.2363296
• 单一同位素质量: 258.08676432
• SMILES: OC(c1ccccc1)(C#CC(C)(C)O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)C#CC(O)(C)C
• InChI: InChI=1S/C13H13F3O2/c1-11(2,17)8-9-12(18,13(14,15)16)10-6-4-3-5-7-10/h3-7,17-18H,1-2H3
• InChIKey: UUTIRLQVEFFRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-5-methyl-2-phenylhex-3-yne-2,5-diol
• IUPAC传统名: 1,1,1-trifluoro-5-methyl-2-phenylhex-3-yne-2,5-diol
• 别名: 2-Methyl-5-phenyl-6,6,6-trifluorohex-3-yne-2,5-diol

登记号

• MDL号: MFCD01320699
• PubChem SID: 162079829
• PubChem CID: 2775499

理论计算性质

• Acid pKa: 9.021693
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6252913
• LogD (pH = 7.4): 2.6151767
• Log P: 2.6254218
• 摩尔折射率: 61.7965 cm^3
• 极化性: 22.659906 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant