ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 96653
• 分子式: C12H8F4O3
• 平均质量: 276.1837328
• 单一同位素质量: 276.040957
• SMILES: o1c2c(c(c(c(c2F)F)F)F)c(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C12H8F4O3/c1-3-18-12(17)5-4(2)19-11-6(5)7(13)8(14)9(15)10(11)16/h3H2,1-2H3
• InChIKey: FLVYOTVMIFECHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
• 别名: 4,5,6,7-四氟-2-甲基苯并[b]呋喃-3-甲酸乙酯; Ethyl 2-methyl-4,5,6,7-tetrafluorobenzofuran-3-carboxylate 97%; 4,5,6,7-Tetrafluoro-2-methylbenzo[b]furan-3-carboxylic acid ethyl ester; Ethyl 4,5,6,7-tetrafluoro-2-methylbenzo[b]furan-3-carboxylate

登记号

• CAS号: 3265-71-2
• MDL号: MFCD00085082
• PubChem SID: 162083302
• PubChem CID: 796719

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2630231
• LogD (pH = 7.4): 3.2630231
• Log P: 3.2630231
• 摩尔折射率: 57.6883 cm^3
• 极化性: 21.83573 Å^3
• 极化表面积: 39.44 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: 69-70°C; 69-71°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%