3-(2H5)phenoxybenzaldehyde

• ChemBase编号: 176457
• 分子式: C13H10O2
• 平均质量: 198.2173
• 单一同位素质量: 198.06807956
• SMILES: c1(cccc(c1)C=O)Oc1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H
• InChIKey: MRLGCTNJRREZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(^2H₅)phenoxybenzaldehyde
• IUPAC传统名: 3-(^2H₅)phenoxybenzaldehyde
• 别名: m-(Phenyloxy)benzaldehyde-d5; m-Phenoxybenzaldehyde-d5; 5-Phenoxybenzaldehyde-d5; 3-Phenoxybenzaldehyde-d5

登记号

• PubChem SID: 164232367
• PubChem CID: 12547539

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1860354
• LogD (pH = 7.4): 3.1860354
• Log P: 3.1860354
• 摩尔折射率: 58.8828 cm^3
• 极化性: 22.58497 Å^3
• 极化表面积: 26.3 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: Dichloromethane
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - P297802

Labelled Deltamethrin intermediate.

参考文献

• Kini, S., et al.: J. Enz. Inhibit. Med. Chem., 25, 730 (2010)
• Talele, T., et al.: Bioorg. Med. Chem., 18, 4630 (2010)