6-fluoro-3,4-dihydrospiro[1-benzopyran-2,3'-oxetane]-4-one

• ChemBase编号: 136371
• 分子式: C11H9FO3
• 平均质量: 208.1857632
• 单一同位素质量: 208.05357237
• SMILES: c1cc2c(cc1F)C(=O)CC1(O2)COC1
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CC1(O2)COC1
• InChI: InChI=1S/C11H9FO3/c12-7-1-2-10-8(3-7)9(13)4-11(15-10)5-14-6-11/h1-3H,4-6H2
• InChIKey: VZJRLUXSJKKUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3,4-dihydrospiro[1-benzopyran-2,3'-oxetane]-4-one
• IUPAC传统名: 6-fluoro-3H-spiro[1-benzopyran-2,3'-oxetane]-4-one
• 别名: 6-Fluorospiro[chroman-2,3′-oxetan]-4-one

登记号

• MDL号: MFCD14586495
• PubChem SID: 162230641
• PubChem CID: 71309761

理论计算性质

• Acid pKa: 11.232605
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2193003
• LogD (pH = 7.4): 1.2192373
• Log P: 1.2193011
• 摩尔折射率: 49.915 cm^3
• 极化性: 19.25901 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H9FO3

详细说明

Sigma Aldrich - L500178

Other Notes
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