1-phenylethane-1,2-diol

• ChemBase编号: 111005
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: OCC(O)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)O
• InChI: InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
• InChIKey: PWMWNFMRSKOCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylethane-1,2-diol
• IUPAC传统名: 1,2-ethanediol, 1-phenyl-
• 别名: (±)-1-苯基-1,2-乙二醇; (±)-苯乙二醇; 1-苯基-1,2-乙二醇; (±)-1-苯基-1,2-乙二醇; (±)-1-苯基-1,2- 乙二醇; 1-Phenylethane-1,2-diol; (±)-Phenylethylene glycol; (±)-1-Phenyl-1,2-ethanediol; 1-Phenyl-1,2-ethanediol; 1-PHENYL-1,2-ETHANEDIOL; (±)-1-Phenyl-1,2-ethanediol; (+/-)-Styrene glycol; 1-Phenyl-1,2-ethanediol; (1,2-Dihydroxyethyl)benzene; (RS)-1-Phenyl-1,2-ethanediol; (±)-Phenyl glycol; (±)-Phenyl-1,2-ethanediol; (±)-Styrene Glycol; 1,2-Dihydroxy-1-phenylethane; 1,2-Dihydroxy-2-phenylethane; 1-Phenylethylene Glycol; rac Styrene Glycol

登记号

• CAS号: 93-56-1
• EC号: 202-258-1
• MDL号: MFCD00003546
• Beilstein号: 1306723
• 默克索引号: 148861
• PubChem SID: 24887135; 162096209; 24898323
• PubChem CID: 7149

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; 66-68 °C(lit.); 66-68°C
• 沸点: 272-274 °C/760 mmHg(lit.); 272-274°C
• 闪点: 160°C(320°F)

安全信息

• RTECS编号: KI2500000
• 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: ≥98.0% (HPLC); 95+%; 97%
• 级别: purum
• 线性分子式: C6H5CH(OH)CH2OH

详细说明

MP Biomedicals - 05217376

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P24055

包装
100 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - S687810

A metabolite of Styrene (S687790) in mammals.

参考文献

• Shen, S., et al.: Drug Metab. Dispos., 38, 1934 (2010)
• May be used to protect carbonyl groups as acetals (4-phenyl-1,3-dioxolanes) which can be cleaved electrolytically: J. Chem. Soc., Chem. Commun., 1484 (1985).