N-ethylidenehydroxylamine

• ChemBase编号: 107921
• 分子式: C2H5NO
• 平均质量: 59.0672
• 单一同位素质量: 59.03711379
• SMILES: C/C=N/O
• Canonical SMILES: C/C=N/O
• InChI: InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3
• InChIKey: FZENGILVLUJGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethylidenehydroxylamine; (E)-N-ethylidenehydroxylamine
• IUPAC传统名: acetoxime; usaf AM-5; acetaldoxime
• 别名: 乙醛肟, syn + anti; 乙醛肟，顺式和反式混合物; 亚乙基羟胺; 乙醛肟，顺式和反式混合物 溶液; Acetaldoxime, syn + anti; Acetaldehyde oxime, mixture of syn and anti; ACETALDOXIME; aldoxime; acetaldehyde oxime; ethanal oxime; ethylidenehydroxylamine; Acetaldoxime; Acetaldehyde oxime, mixture of syn and anti solution; acetaldehyde oxime

登记号

• CAS号: 107-29-9
• EC号: 203-479-6
• MDL号: MFCD00002124
• Beilstein号: 1209252
• 默克索引号: 1442
• PubChem SID: 24890491; 24865485; 162095462; 24844978
• PubChem CID: 5324279
• Chemspider ID: 4481813
• 维基百科标题: Acetaldoxime

理论计算性质

• Acid pKa: 11.474138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.37495834
• LogD (pH = 7.4): -0.37255025
• Log P: -0.37248218
• 摩尔折射率: 15.54 cm^3
• 极化性: 5.855042 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 299 g L^-1 in water; miscible in ethanol
• 外观: clear, colorless to yellow liquid
• 熔点: 25°C (average of the α and β forms); 43 - 44°C
• 沸点: 115 °C(lit.); 115.24°C; 115-117°C
• 闪点: 104 °F; 131 °F; 36°C(96°F); 40 °C; 40°C; 55 °C
• 密度: 0.969; 0.969 g/mL at 25 °C(lit.); 0.97 g cm^-3; 0.98 g/mL at 25 °C
• 折射率: 1.4260; n20/D 1.386; n20/D 1.426; n20/D 1.426(lit.)
• 蒸汽压: 13 mmHg
• 分配系数: -0.13
• 疏水性(logP): -0.144
• pKa: 11.82
• 转变温度: solidification point 13-16 °C

安全信息

• RTECS编号: AB2975000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2332; UN2332
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-20/21/22-36; 10-20/22-36; 20/22-36; R:10
• 安全公开号: 26; 26-36/37; S:9-16-29
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Warning
• 主要危害: Flammable, harmful by ingestion, irritant
• NFPA704:
  

  2

  2

  0

  0
• GHS危险声明: H226-H302-H319; H226-H302-H319-H332; H301-H311-H332-H319-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2332 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (GC); 95%; 98%; 99%
• 浓度: 50 wt. % in H2O
• 级别: purum
• 线性分子式: CH3CH=NOH

详细说明

MP Biomedicals - 05205476

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A1002

包装
25 g in glass bottle

参考文献

• The dimetallated species (n-BuLi, -78^o) can be alkylated at the ɑ-position: Tetrahedron Lett., 25, 263 (1984).
• Nitrile oxides can be generated from other aldoximes in a similar manner. The resulting isoxazolines can readily be reduced to 3-hydroxy ketones.
• Chlorination with NCS: Tetrahedron, 40, 2985 (1984), or chlorine, gives the chloroxime, dehydrochlorination of which generates acetonitrile N-oxide, a reactive 1,3-dipole which undergoes cycloadditions with alkenes providing a one-pot route to 2-isoxazolines (same ref.):