(2Z)-2-{[2-(difluoromethoxy)phenyl]methylidene}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 256420
• 分子式: C16H10F2O4
• 平均质量: 304.2450064
• 单一同位素质量: 304.05471524
• SMILES: C\1(=C\c2c(OC(F)F)cccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: FC(Oc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)O)F
• InChI: InChI=1S/C16H10F2O4/c17-16(18)22-12-4-2-1-3-9(12)7-14-15(20)11-6-5-10(19)8-13(11)21-14/h1-8,16,19H/b14-7-
• InChIKey: PCGHUXYNTQYFLA-AUWJEWJLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-{[2-(difluoromethoxy)phenyl]methylidene}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-{[2-(difluoromethoxy)phenyl]methylidene}-6-hydroxy-1-benzofuran-3-one
• 别名: (2Z)-2-[2-(difluoromethoxy)benzylidene]-6-hydroxy-1-benzofuran-3(2H)-one

登记号

• MDL号: MFCD09259076
• PubChem SID: 164312330
• PubChem CID: 24278921

理论计算性质

• Acid pKa: 7.6519933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.664768
• LogD (pH = 7.4): 3.4764574
• Log P: 3.667796
• 摩尔折射率: 75.4993 cm^3
• 极化性: 27.91291 Å^3
• 极化表面积: 55.76 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

• 疏水性(logP): 4.382

产品相关信息

• 纯度: 95%