[2-(hydroxymethyl)phenyl]methanol

• ChemBase编号: 88138
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: OCc1ccccc1CO
• Canonical SMILES: OCc1ccccc1CO
• InChI: InChI=1S/C8H10O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2
• InChIKey: XMUZQOKACOLCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(hydroxymethyl)phenyl]methanol
• IUPAC传统名: 1,2-benzenedimethanol
• 别名: 1,2-双(羟基甲基)苯; 邻二甲苯-α,α′-二醇; 邻苯二甲醇; 1,2-苯二甲醇; 邻苯二甲醇; 1,2-Bis(hydroxymethyl)benzene; o-Xylene-α,α′-diol; 1,2-Benzenedimethanol; Benzene-1,2-diyldimethanol; o-Xylene-alpha,alpha'-diol; Phthalyl alcohol; 1,2-Bis(hydroxymethyl)benzene 98%

登记号

• CAS号: 612-14-6
• EC号: 210-293-9
• MDL号: MFCD00004626
• Beilstein号: 508775
• PubChem SID: 162075170; 24847532; 24851134
• PubChem CID: 69153

理论计算性质

• Acid pKa: 14.62035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.43854627
• LogD (pH = 7.4): 0.43854624
• Log P: 0.43854627
• 摩尔折射率: 39.6898 cm^3
• 极化性: 15.235643 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59-64°C; 61-64 °C; 63-65 °C(lit.); 63-65°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (HPLC); 97%
• 级别: purum
• 线性分子式: C6H4(CH2OH)2

详细说明

Sigma Aldrich - 184829

包装
1, 10 g in glass bottle

Sigma Aldrich - 12570

Other Notes
用于保护羰基化合物（如七元缩醛）的试剂。1,2

参考文献

• The 7-membered cyclic orthoformates, formed with triethyl or trimethyl orthoformate, are superior reagents for the protection of carbonyl groups as their 2,4-benzodioxepine derivatives. These can be readily cleaved in high yield by Pd-catalyzed hydrogenolysis: Tetrahedron Lett., 30, 4165 (1989); J. Am. Chem. Soc., 116, 558 (1994).
• Has also been employed for the protection of boronic acids, by reaction in THF in the presence of a dehydrating agent, e.g. Na₂SO₄. These derivatives can be readily cleaved by hydrogenolysis or hydrolysis: Tetrahedron Lett., 37, 6705 (1996).