methyl 2-methyl-3-(2H5)phenylbenzoate

• ChemBase编号: 173962
• 分子式: C15H14O2
• 平均质量: 226.27046
• 单一同位素质量: 226.09937969
• SMILES: c1(cccc(c1C)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1C)c1ccccc1
• InChI: InChI=1S/C15H14O2/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11)15(16)17-2/h3-10H,1-2H3
• InChIKey: HSBPPUMWUBCKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-3-(^2H₅)phenylbenzoate
• IUPAC传统名: methyl 2-methyl-3-(^2H₅)phenylbenzoate
• 别名: 2-Methyl-[1,1'-biphenyl]-3-carboxylic Acid-d5 Methyl Ester; 2-Methyl-3-phenylbenzoic Acid-d5 Methyl Ester

登记号

• PubChem SID: 164229872
• PubChem CID: 71750452

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1373696
• LogD (pH = 7.4): 4.1373696
• Log P: 4.1373696
• 摩尔折射率: 68.2607 cm^3
• 极化性: 27.544373 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: Chloroform
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M320692

Labelled Bifenthrin intermediate.