1-(2-methyl-5-phenylthiophen-3-yl)ethan-1-one

• ChemBase编号: 92425
• 分子式: C13H12OS
• 平均质量: 216.29878
• 单一同位素质量: 216.060886
• SMILES: s1c(cc(c1C)C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)c1cc(sc1C)c1ccccc1
• InChI: InChI=1S/C13H12OS/c1-9(14)12-8-13(15-10(12)2)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: GREAZYFTAJMZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-phenylthiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-5-phenylthiophen-3-yl)ethanone
• 别名: 3-乙酰基-2-甲基-5-苯基噻吩; 3-Acetyl-2-methyl-5-phenylthiophene; 1-(2-Methyl-5-phenylthien-3-yl)ethanone; 3-Acetyl-2-methyl-5-phenylthiophene 97%

登记号

• CAS号: 40932-63-6
• MDL号: MFCD00151790
• Beilstein号: 8481276
• PubChem SID: 162079123
• PubChem CID: 2728765

理论计算性质

• Acid pKa: 15.71918
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6011276
• LogD (pH = 7.4): 3.6011276
• Log P: 3.6011276
• 摩尔折射率: 63.5432 cm^3
• 极化性: 25.472149 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 67-69°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 98%