1-phenylbutane-1,3-dione

• ChemBase编号: 76265
• 分子式: C10H10O2
• 平均质量: 162.1852
• 单一同位素质量: 162.06807956
• SMILES: O=C(c1ccccc1)CC(=O)C
• Canonical SMILES: O=C(c1ccccc1)CC(=O)C
• InChI: InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: CVBUKMMMRLOKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylbutane-1,3-dione
• IUPAC传统名: 1,3-butanedione, 1-phenyl-
• 别名: 苯甲酰丙酮; 1-苯基-1,3-丁二酮; 苯甲酰丙酮; 1-phenylbutane-1,3-dione; Benzoylacetone; 1-Phenyl-1,3-butanedione; 1-Phenylbutane-1,3-dione; Benzoylacetone; omega-ACETYLACETOPHENONE; 1-Phenyl-1,3-butanedione; 1-BENZOYLACETONE; Benzoylacetone

登记号

• CAS号: 93-91-4
• EC号: 202-286-4
• MDL号: MFCD00008786
• Beilstein号: 742413
• PubChem SID: 24891568; 24847841; 162041172
• PubChem CID: 7166

理论计算性质

• Acid pKa: 9.147291
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7526495
• LogD (pH = 7.4): 1.7450498
• Log P: 1.7527473
• 摩尔折射率: 46.356 cm^3
• 极化性: 17.815502 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 54-56 °C; 54-56 °C(lit.); 54-56°C; 55-60°C
• 沸点: 260-262°C
• 密度: 1.09 g/mL at 25 °C(lit.); 1.090

安全信息

• 保存注意事项: Irritant
• RTECS编号: EK3540200
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (GC); 98+%; 99%
• 级别: purum
• 线性分子式: C6H5COCH2COCH3

详细说明

MP Biomedicals - 02150442

Used with a benzhydryl resin and the N-(2-benzoyl-1-methylvinyl) protecting group for solid phase synthesis under mild conditions.

MP Biomedicals - 05204464

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B11907

包装
10, 50, 250 g in poly bottle

参考文献

• Dimetallated derivatives react with electrophiles preferentially at the terminal position; e.g. arylation by 2-chloroquinoline: J. Org. Chem., 37, 3199 (1972); J. Am. Chem. Soc., 97, 374 (1975). Reaction with aromatic esters gives 1,3-diaryl-1,3,5-pentanetriones, which can be cyclized with acid to -pyrones: Org. Synth. Coll., 5, 718, 721 (1973):