(2Z)-6-hydroxy-2-[(3-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 61343
• 分子式: C16H12O3
• 平均质量: 252.26468
• 单一同位素质量: 252.07864424
• SMILES: C\1(=C\c2cc(ccc2)C)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1cccc(c1)C)/C2=O
• InChI: InChI=1S/C16H12O3/c1-10-3-2-4-11(7-10)8-15-16(18)13-6-5-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8-
• InChIKey: JRKOSXIFODBAFH-NVNXTCNLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-[(3-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
• 别名: (2Z)-6-Hydroxy-2-(3-methylbenzylidene)-1-benzofuran-3(2H)-one; 6-hydroxy-2-(3-methylbenzylidene)-1-benzofuran-3(2H)-one

登记号

• MDL号: MFCD06292061
• PubChem SID: 162027084
• PubChem CID: 6532539

理论计算性质

• Acid pKa: 7.652427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4091053
• LogD (pH = 7.4): 3.2209456
• Log P: 3.4121304
• 摩尔折射率: 74.0684 cm^3
• 极化性: 27.636822 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.516

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%