2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid

• ChemBase编号: 13489
• 分子式: C14H14O4
• 平均质量: 246.25856
• 单一同位素质量: 246.08920893
• SMILES: c12c3c(oc1ccc(c2)OCC(=O)O)CCCC3
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c1CCCCc1o2
• InChI: InChI=1S/C14H14O4/c15-14(16)8-17-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h5-7H,1-4,8H2,(H,15,16)
• InChIKey: LVWKRTDDUIYWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid; 2-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid
• IUPAC传统名: {8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid; {8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid
• 别名: (6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)acetic acid; (6,7,8,9-Tetrahydro-dibenzofuran-2-yloxy)-acetic acid

登记号

• MDL号: MFCD03066368
• PubChem SID: 160976796
• PubChem CID: 2927343

理论计算性质

• Acid pKa: 4.100524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2557858
• LogD (pH = 7.4): -0.42958084
• Log P: 2.6690292
• 摩尔折射率: 64.9606 cm^3
• 极化性: 26.055067 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 188 - 190°C
• 疏水性(logP): 3.482

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%