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

• ChemBase编号: 136369
• 分子式: C11H10O3
• 平均质量: 190.1953
• 单一同位素质量: 190.06299418
• SMILES: c1ccc2c(c1)C(=O)CC1(O2)COC1
• Canonical SMILES: O=C1CC2(COC2)Oc2c1cccc2
• InChI: InChI=1S/C11H10O3/c12-9-5-11(6-13-7-11)14-10-4-2-1-3-8(9)10/h1-4H,5-7H2
• InChIKey: HMPVDZSDUNDEEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14586499
• PubChem SID: 162230639
• PubChem CID: 55279185

理论计算性质

• Acid pKa: 11.493448
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0765988
• LogD (pH = 7.4): 1.0765642
• Log P: 1.0765991
• 摩尔折射率: 49.6986 cm^3
• 极化性: 19.513315 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): C11H10O3

详细说明

Sigma Aldrich - L500143

Other Notes
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