(1S)-1-phenylethane-1,2-diol

• ChemBase编号: 86885
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: OC[C@H](c1ccccc1)O
• Canonical SMILES: OC[C@H](c1ccccc1)O
• InChI: InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
• InChIKey: PWMWNFMRSKOCEY-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-phenylethane-1,2-diol
• IUPAC传统名: (1S)-1-phenylethane-1,2-diol
• 别名: (+)-苯乙二醇; (S)-(+)-苯乙二醇; (S)-(+)-1-苯基-1,2-乙二醇; (S)-(+)-苯基-1,2-乙二醇; (-)-Styrene glycol; (R)-(-)-Phenylethylene glycol; (1R)-(-)-1-Phenylethane-1,2-diol; (+)-Styrene glycol; (S)-(+)-Phenylethylene glycol; (S)-(+)-1-Phenyl-1,2-ethanediol; (S)-1-Phenyl-2-hydroxyethanol; (S)-Styrene Glycol; (S)-Phenylethane-1,2-diol; (S)-Phenylethylene Glycol; (S)-(+)-1-Phenyl-1,2-ethanediol; (S)-(+)-1-phenylethane-1,2-diol; (S)-(+)-Styrene glycol; (S)-(+)-Phenyl-1,2-ethanediol

登记号

• CAS号: 16355-00-3; 25779-13-9
• MDL号: MFCD00066256; MFCD00064262
• Beilstein号: 3196197
• PubChem SID: 24858237; 162074001
• PubChem CID: 643312

理论计算性质

• Acid pKa: 13.6545925
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5755611
• LogD (pH = 7.4): 0.57556087
• Log P: 0.5755611
• 摩尔折射率: 38.8364 cm^3
• 极化性: 15.2415085 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: 64-66°C; 64-67 °C; 64-67 °C(lit.); 64-67°C
• 沸点: 272-274°C; 272-274°C
• 闪点: 160 °C; 320 °F
• 比旋光度: [α]/D +69±4°, c = 1 in chloroform; [α]18/D +66°, c = 1 in chloroform; +39 (c=3 in ethanol)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 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: ≥98.0% (sum of enantiomers, HPLC); 97%; 99%
• 级别: purum
• 线性分子式: HOCH2CH(C6H5)OH

详细说明

Sigma Aldrich - 302155

包装
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - S687820

Extremely valuable and versatile alcohol used as a chiral building block in organic synthesis, used in the preparation of chiral 2-amino-1-phenylethanols as pharmaceutical intermediates.

参考文献

• Bagnoli, L., et al.: Chem. Eur. J., 17, 993 (2011)