3-(4-bromothiophen-2-yl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one

• ChemBase编号: 78933
• 分子式: C14H10BrClOS
• 平均质量: 341.6506
• 单一同位素质量: 339.93242562
• SMILES: s1c(cc(c1)Br)/C=C/C(=O)c1ccc(c(c1)C)Cl
• Canonical SMILES: Brc1csc(c1)/C=C/C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C14H10BrClOS/c1-9-6-10(2-4-13(9)16)14(17)5-3-12-7-11(15)8-18-12/h2-8H,1H3
• InChIKey: SGZVTCYTDIDUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromothiophen-2-yl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(4-bromothiophen-2-yl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
• 别名: 3-(4-bromo-2-thienyl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00117136
• PubChem SID: 162043696
• PubChem CID: 5708464

理论计算性质

• Acid pKa: 15.51492
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.6894255
• LogD (pH = 7.4): 5.6894255
• Log P: 5.6894255
• 摩尔折射率: 81.2357 cm^3
• 极化性: 30.430056 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false