(2H9)pyren-1-ol

• ChemBase编号: 171237
• 分子式: C16H10O
• 平均质量: 218.25
• 单一同位素质量: 218.07316494
• SMILES: c12cccc3c1c1c(cc3)ccc(c1cc2)O
• Canonical SMILES: Oc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
• InChIKey: BIJNHUAPTJVVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₉)pyren-1-ol
• IUPAC传统名: (^2H₉)pyren-1-ol
• 别名: 1-Pyrenol-d9; 1-Pyren-2,3,4,5,6,7,8,9,10-d9-ol; 1-Hydroxypyrene-d9

登记号

• CAS号: 132603-37-3
• PubChem SID: 164227147
• PubChem CID: 12986428

理论计算性质

• Acid pKa: 9.496266
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9803185
• LogD (pH = 7.4): 3.9769182
• Log P: 3.9803622
• 摩尔折射率: 68.7035 cm^3
• 极化性: 30.47762 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol; Toluene
• 外观: White to Off-White Solid
• 熔点: 165-168°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: May be Light Sensitive

详细说明

Toronto Research Chemicals - H952702

Found in humane urine after exposure to coal tar and a coal derived product.

参考文献

• Jongeneelen, F.J., et al.: Int. Arch. Occup. Environ. Health, 57, 47 (1985)