tert-butyl 4-hydroxy-3-methylphenyl carbonate

• ChemBase编号: 163193
• 分子式: C12H16O4
• 平均质量: 224.25304
• 单一同位素质量: 224.10485899
• SMILES: c1(ccc(cc1C)OC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)Oc1ccc(c(c1)C)O
• InChI: InChI=1S/C12H16O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-7,13H,1-4H3
• InChIKey: DMXZOCUVVOPORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-hydroxy-3-methylphenyl carbonate
• IUPAC传统名: tert-butyl 4-hydroxy-3-methylphenyl carbonate
• 别名: Carbonic Acid 1,1-Dimethylethyl 4-hydroxy-3-methylphenyl Ester; 4-[(tert-Butoxycarbonyl)oxy]-2-methylphenol

登记号

• CAS号: 457634-20-7
• PubChem SID: 162257328
• PubChem CID: 29975136

理论计算性质

• Acid pKa: 9.662649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.463584
• LogD (pH = 7.4): 3.4612613
• Log P: 3.4636137
• 摩尔折射率: 59.6417 cm^3
• 极化性: 23.35707 Å^3
• 极化表面积: 55.76 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

• 溶解度: Dichloromehane; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 94-96°C

安全信息

• 保存条件: Refrigerator