2-(tetraphen-7-yl)acetic acid

• ChemBase编号: 161198
• 分子式: C20H14O2
• 平均质量: 286.32396
• 单一同位素质量: 286.09937969
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2CC(=O)O
• Canonical SMILES: OC(=O)Cc1c2ccc3c(c2cc2c1cccc2)cccc3
• InChI: InChI=1S/C20H14O2/c21-20(22)12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2,(H,21,22)
• InChIKey: MSKUXZMLVIOBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tetraphen-7-yl)acetic acid
• IUPAC传统名: tetraphen-7-ylacetic acid
• 别名: Benz[a]anthracene-7-acetic Acid

登记号

• CAS号: 20316-12-5
• PubChem SID: 162255333
• PubChem CID: 12957167

理论计算性质

• Acid pKa: 4.9810596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9460523
• LogD (pH = 7.4): 2.1912618
• Log P: 4.5794244
• 摩尔折射率: 86.7162 cm^3
• 极化性: 37.310795 Å^3
• 极化表面积: 37.3 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

• 溶解度: Dimethyl Sulfoxide; Tetrahydrofuran
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - B183570

Benzanthracene derivative. Intermediate in the synthesis of growth-inhibitory polycyclic compounds.

参考文献

• Badger, G. M. & Cook, J. W.; J. Chem. Soc. 409 (1940)