methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate

• ChemBase编号: 168977
• 分子式: C11H11FO3
• 平均质量: 210.2016432
• 单一同位素质量: 210.06922243
• SMILES: c1c(cc2c(c1)OC(CC2)C(=O)OC)F
• Canonical SMILES: COC(=O)C1CCc2c(O1)ccc(c2)F
• InChI: InChI=1S/C11H11FO3/c1-14-11(13)10-4-2-7-6-8(12)3-5-9(7)15-10/h3,5-6,10H,2,4H2,1H3
• InChIKey: QAYAXMIKHJVIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
• IUPAC传统名: methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
• 别名: Methyl 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate; rac-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic Acid Methyl Ester; Methyl 6-fluorochroman-2-carboxylate

登记号

• CAS号: 874649-82-8
• MDL号: MFCD09701969
• PubChem SID: 162263109
• PubChem CID: 18614917

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2785673
• LogD (pH = 7.4): 2.2785673
• Log P: 2.2785673
• 摩尔折射率: 51.2472 cm^3
• 极化性: 19.980919 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

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - F591015

Intermediate in the preparation of hydroxylated Nebivolol metabolites.