1,2-diphenylethan-1-one

• ChemBase编号: 107040
• 分子式: C14H12O
• 平均质量: 196.24448
• 单一同位素质量: 196.088815
• SMILES: O=C(Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: OTKCEEWUXHVZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-diphenylethan-1-one
• IUPAC传统名: 2-phenylacetophenone
• 别名: 苄基苯基酮; 二苯乙酮; 苄基苯基酮; 二苯基乙酮; 二苯乙酮; 1,2-Diphenylethanone; 1,2-Diphenylethan-1-one; 2-Phenylacetophenone; Desoxybenzoin; NSC 131456; NSC 249236; NSC 6097; Phenyl Benzyl Ketone; Phenylmethyl Phenyl Ketone; α-Phenylacetophenone; 2-Phenylacetophenone; Benzyl phenyl ketone; Deoxybenzoin; 2-Phenylacetophenone; Deoxybenzoin; BENZYL PHENYL KETONE; 1,2-diphenylethanone

登记号

• CAS号: 451-40-1
• EC号: 207-193-2
• MDL号: MFCD00003081
• Beilstein号: 1072876
• PubChem SID: 24858734; 162093437; 24893863
• PubChem CID: 9948

理论计算性质

• Acid pKa: 15.946523
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3652332
• LogD (pH = 7.4): 3.3652332
• Log P: 3.3652332
• 摩尔折射率: 61.1827 cm^3
• 极化性: 23.707296 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: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol; methanol: soluble0.1 g/mL, clear
• 外观: White Solid
• 熔点: 52-56 °C; 53-57°C; 54-55 °C(lit.); 55 - 57°C; 55-58°C
• 沸点: 319-321°C; 320 °C(lit.)
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.2
• 疏水性(logP): 3.349

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: AM9662500
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPLC); 95%; 97%
• 级别: purum
• 线性分子式: C6H5COCH2C6H5

详细说明

MP Biomedicals - 05202318

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D4369

包装
25 g in poly bottle

Toronto Research Chemicals - P319250

A benzoin derivative used as a photoinitiator in vinyl polymerization.

参考文献

• Merlin, A. et al.: J. Chim. Phsy. Phys.-Chim. Biol., 78, 267 (1981)
• Taylor, L.J. et al.: J. Appl. Polym. Sci., 26, 2917 (1981)
• Reaction with acetonitrile and phosphorus oxychloride provides a simple direct route to the 3-arylisoquinoline system: Tetrahedron, 44, 6681 (1988):