methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

• ChemBase编号: 100600
• 分子式: C13H8F3NO5S
• 平均质量: 347.2665296
• 单一同位素质量: 347.00752802
• SMILES: s1ccc(c1C(=O)OC)Oc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H8F3NO5S/c1-21-12(18)11-10(4-5-23-11)22-9-3-2-7(13(14,15)16)6-8(9)17(19)20/h2-6H,1H3
• InChIKey: SANSDZOSLVQHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
• 别名: Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate 97%; methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

登记号

• CAS号: 91041-20-2
• MDL号: MFCD00112557
• PubChem SID: 162086675
• PubChem CID: 2775455

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.207724
• LogD (pH = 7.4): 4.207724
• Log P: 4.207724
• 摩尔折射率: 74.5124 cm^3
• 极化性: 27.155561 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110-112°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%