methyl 5-methyl-2H-chromene-8-carboxylate

• ChemBase编号: 281859
• 分子式: C12H12O3
• 平均质量: 204.22188
• 单一同位素质量: 204.07864424
• SMILES: c1(c2c(c(cc1)C)C=CCO2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c2c1OCC=C2)C
• InChI: InChI=1S/C12H12O3/c1-8-5-6-10(12(13)14-2)11-9(8)4-3-7-15-11/h3-6H,7H2,1-2H3
• InChIKey: VBXUATAYHVAZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-2H-chromene-8-carboxylate
• IUPAC传统名: methyl 5-methyl-2H-chromene-8-carboxylate
• 别名: methyl 5-methyl-2H-chromene-8-carboxylate

登记号

• MDL号: MFCD15209737
• PubChem SID: 180667390
• PubChem CID: 47003517

理论计算性质

• 摩尔折射率: 58.4609 cm^3
• 极化性: 21.817898 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.693616
• LogD (pH = 7.4): 2.693616
• Log P: 2.693616

分子性质

理化性质

• 疏水性(logP): 3.224

产品相关信息

• 纯度: 95%