(2E)-2-(N-hydroxyimino)-1-phenylpropan-1-one

• ChemBase编号: 104205
• 分子式: C9H9NO2
• 平均质量: 163.17326
• 单一同位素质量: 163.06332853
• SMILES: C/C(=N\O)/C(=O)c1ccccc1
• Canonical SMILES: O/N=C(/C(=O)c1ccccc1)\C
• InChI: InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3
• InChIKey: YPINLRNGSGGJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-(N-hydroxyimino)-1-phenylpropan-1-one; 2-(N-hydroxyimino)-1-phenylpropan-1-one
• IUPAC传统名: (2E)-2-(N-hydroxyimino)-1-phenylpropan-1-one; 2-(N-hydroxyimino)-1-phenylpropan-1-one
• 别名: 1-苯基-1,2-丙二酮-2-肟; α-异亚硝基苯丙酮; α-ISONITROSOPROPIOPHENONE; 2-(Hydroxyimino)propiophenone; NSC 5410; α-Isonitrosopropiophenone; 2-(Hydroxyimino)-1-phenylpropan-1-one; 1-Phenyl-1,2-propanedione-2-oxime; α-ISONITROSO-PROPIOPHENONE

登记号

• CAS号: 119-51-7
• EC号: 204-329-2
• MDL号: MFCD00002115
• PubChem SID: 24896039; 162091426
• PubChem CID: 9566063

理论计算性质

• Acid pKa: 7.043633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8173941
• LogD (pH = 7.4): 1.3189317
• Log P: 1.8295928
• 摩尔折射率: 45.6285 cm^3
• 极化性: 17.321772 Å^3
• 极化表面积: 49.66 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: 113-115 °C(lit.); 113-115°C

安全信息

• 保存条件: 2-8°C
• RTECS编号: UH2975000
• 德国WGK号: 2
• 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: 95+%

详细说明

MP Biomedicals - 02155103

(1-Phenyl-1,2-propanedione-2-oxime) Crystalline

MP Biomedicals - 05210817

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I3502

包装
10, 50 g in poly bottle
Application
Reactant involved in synthesis of:
• Cyclometalated iridium complexes for photophysical and electrochemical studies1
• Hydroimidazothiazoles via iodination and cyclization reactions2Reactant involved in:
• Sonogashira coupling reactions3
• Allylation of aromatic aldehydes using imidazole oside catalysts4
• Beckmann rearrangement of α-oximinoketones5Reagent used in the colorimetric determination of urea6