methyl (2S)-2-hydroxy-2-phenylacetate

• ChemBase编号: 69777
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: C(=O)([C@@H](O)c1ccccc1)OC
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
• InChIKey: ITATYELQCJRCCK-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-hydroxy-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-hydroxy-2-phenylacetate
• 别名: (+)-甲基(S)-α-羟基苯乙酸酯; L-(+)-扁桃酸甲酯; (S)-(+)-扁桃酸甲酯; (S)-(-)-扁桃酸甲酯; (S)-(+)-Methyl Mandelate; (S)-Mandelic Acid Methyl Ester; (S)-Methyl Mandelate; L-(+)-Mandelic Acid Methyl Ester; Methyl (S)-2-Hydroxy-2-phenylacetate; Methyl (S)-α-H; Methyl d-Mandelate; +)-Mandelic Acid Methyl Ester; (+)-Methyl Mandelate; (S)-(+)-Mandelic Acid Methyl Ester; (+)-Methyl (S)-α-hydroxyphenylacetate; (+)-Methyl L-mandelate; Methyl (S)-(+)-mandelate; Methyl (S)-(+)-mandelate; (S)-(+)-alpha-Hydroxyphenylacetic acid methyl ester

登记号

• CAS号: 21210-43-5
• MDL号: MFCD00064246
• Beilstein号: 2614741
• PubChem SID: 24855138; 162035502
• PubChem CID: 643570

理论计算性质

• Acid pKa: 11.99351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0417296
• LogD (pH = 7.4): 1.0417186
• Log P: 1.0417297
• 摩尔折射率: 43.4729 cm^3
• 极化性: 17.2403 Å^3
• 极化表面积: 46.53 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 56-58 °C(lit.); 56-58°C
• 闪点: >110°C(230°F)
• 比旋光度: [α]20/D +144°, c = 1 in methanol; +144 (c= 1 in methanol)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99%; 95+%; 98%; 99%
• 光学纯度: ee: 98% (HPLC)
• 线性分子式: C6H5CH(OH)CO2CH3

详细说明

Sigma Aldrich - 251542

General description
具有光学活性的结构单元。
包装
5 g in glass bottle

参考文献

• Chiral derivatizing agent for determination of enantiomeric excess of alcohols and amines by NMR: Tetrahedron Lett., 2183 (1977); J. Chem. Soc., Perkin 2, 83 (1983).