3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid

• ChemBase编号: 42466
• 分子式: C15H10F2O3
• 平均质量: 276.2349064
• 单一同位素质量: 276.05980062
• SMILES: c1(Oc2c(/C=C/C(=O)O)cccc2)cc(cc(c1)F)F
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1cc(F)cc(c1)F
• InChI: InChI=1S/C15H10F2O3/c16-11-7-12(17)9-13(8-11)20-14-4-2-1-3-10(14)5-6-15(18)19/h1-9H,(H,18,19)/b6-5+
• InChIKey: YYTZSEVRYLWYAZ-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
• IUPAC传统名: 3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
• 别名: (2E)-3-[2-(3,5-Difluorophenoxy)phenyl]acrylic acid; trans-3-[2-(3,5-Difluorophenoxy)phenyl]prop-2-enoic acid; trans-2-(3,5-Difluorophenoxy)cinnamic acid; (E)-3-[2-(3,5-Difluorophenoxy)phenyl]-2-propenoic acid

登记号

• MDL号: MFCD05663813
• PubChem SID: 162047229
• PubChem CID: 5399185

理论计算性质

• Acid pKa: 3.531725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9606229
• LogD (pH = 7.4): 0.5561112
• Log P: 3.9217772
• 摩尔折射率: 69.7335 cm^3
• 极化性: 25.923326 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 185 - 188 °C; 185-188°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%