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

• ChemBase编号: 136370
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: c1ccc2c(c1)C(CC1(O2)COC1)O
• Canonical SMILES: OC1CC2(COC2)Oc2c1cccc2
• InChI: InChI=1S/C11H12O3/c12-9-5-11(6-13-7-11)14-10-4-2-1-3-8(9)10/h1-4,9,12H,5-7H2
• InChIKey: JLURKHCRYKLNED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14586498
• PubChem SID: 162230640
• PubChem CID: 55279184

理论计算性质

• Acid pKa: 14.129745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.761462
• LogD (pH = 7.4): 0.7614619
• Log P: 0.761462
• 摩尔折射率: 50.538 cm^3
• 极化性: 20.069653 Å^3
• 极化表面积: 38.69 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): C11H12O3

详细说明

Sigma Aldrich - L500151

Other Notes
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