1,3-diphenylpropan-1-one

• ChemBase编号: 112480
• 分子式: C15H14O
• 平均质量: 210.27106
• 单一同位素质量: 210.10446507
• SMILES: O=C(CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
• InChIKey: QGGZBXOADPVUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diphenylpropan-1-one
• IUPAC传统名: dihydrochalcone
• 别名: 3-苯基苯丙酮; BENZYL ACETOPHENONE; Hydrochalcone; Benzylacetophenone; Hydrocinnamophenone; 3-Phenylpropiophenone; Phenethyl phenyl ketone; Phenyl phenethyl ketone; .beta.-Phenylpropiophenone; 1,3-Diphenyl-1-propanone; .omega.-Benzyl acetophenone; Dihydrochalcone; 3-Phenylpropiophenone; 1,3-diphenylpropan-1-one

登记号

• CAS号: 1083-30-3
• MDL号: MFCD00039563
• Beilstein号: 1910661
• PubChem SID: 162097423
• PubChem CID: 64802
• CHEMBL: 490512
• Chemspider ID: 58334
• 维基百科标题: Dihydrochalcone

理论计算性质

• Acid pKa: 16.810959
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8098018
• LogD (pH = 7.4): 3.8098018
• Log P: 3.8098018
• 摩尔折射率: 65.7837 cm^3
• 极化性: 25.555645 Å^3
• 极化表面积: 17.07 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

• 熔点: 50°C; 68-73°C; 69 - 71°C
• 疏水性(logP): 3.678

安全信息

• TSCA收录: 是

产品相关信息

• 纯度: 95%; 97%; 98%

详细说明

MP Biomedicals - 05224314

MP Biomedicals Rare Chemical collection

参考文献

• Heating with excess SOCl₂ and a catalytic amount of pyridine gives 2-benzoyl-3-chlorobenzo[b]thiophene: J. Org. Chem., 41, 3399 (1976). For similar reactions, see trans-Cinnamic acid, A13538.