methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase编号: 96397
• 分子式: C13H9F3O2S
• 平均质量: 286.2695696
• 单一同位素质量: 286.02753519
• SMILES: s1c(cc(c1C(F)(F)F)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O2S/c1-18-12(17)10-7-9(8-5-3-2-4-6-8)11(19-10)13(14,15)16/h2-7H,1H3
• InChIKey: RDMSDMSSVFMCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• 别名: 2-(Methoxycarbonyl)-4-phenyl-5-(trifluoromethyl)thiophene; Methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

登记号

• CAS号: 237385-98-7
• MDL号: MFCD00110251
• PubChem SID: 162083046
• PubChem CID: 2781442

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.547117
• LogD (pH = 7.4): 4.547117
• Log P: 4.547117
• 摩尔折射率: 65.8672 cm^3
• 极化性: 25.463406 Å^3
• 极化表面积: 26.3 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

• 沸点: 120-122°C/2mm

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 95%