6-fluoro-2-[(3,3-2H2)oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran

• ChemBase编号: 168976
• 分子式: C11H11FO2
• 平均质量: 194.2022432
• 单一同位素质量: 194.07430781
• SMILES: c1c(cc2c(c1)OC(CC2)C1CO1)F
• Canonical SMILES: Fc1ccc2c(c1)CCC(O2)C1CO1
• InChI: InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2
• InChIKey: GVZDIJGBXSDSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[(3,3-^2H₂)oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
• IUPAC传统名: 6-fluoro-2-[(3,3-^2H₂)oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
• 别名: 6-Fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran-d2 (Mixture of Diastereomers)

登记号

• PubChem SID: 162263108
• PubChem CID: 71316757

理论计算性质

• 极化表面积: 21.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3437674
• LogD (pH = 7.4): 2.3437674
• Log P: 2.3437674
• 摩尔折射率: 49.0631 cm^3
• 极化性: 19.067003 Å^3

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• 外观: Pale Brown Oil

详细说明

Toronto Research Chemicals - F591012

Intermediate in the production of labelled Nebivolol