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4-氯-2-甲基-N-乙酰乙酰苯胺 | 882-36-0

4-氯-2-甲基-N-乙酰乙酰苯胺
N-benzyl-3-oxobutanamide
882-36-0
C11H13NO2
191.226423025131
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:4-氯-2-甲基-N-乙酰乙酰苯胺结构式
87558239
名称和标识符
MDL MFCD00026260
InChIKey KOHNUEXAOQRRPI-UHFFFAOYSA-N
Inchi 1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
SMILES O=C(CC(C)=O)NCC1C=CC=CC=1
别名信息
- 中文别名 -
  • 4-氯-2-甲基-N-乙酰乙酰苯胺
  • 乙酰乙酰苄胺
  • 乙酰乙酰苄胺(AABA)
  • 5-甲基-2-(1H-吡唑-1-基)苯甲醛
  • N-Benzylacetoacetamide N-乙酰乙酰苯胺
  • N-乙酰乙酰苯胺
  • N-乙酰乙酰苄胺
- 英文别名 -
  • N-Benzyl-3-oxobutanamide
  • AAPCT
  • Pigment assistant YH160
  • Acetoaceticbenzylamide
  • N-Benzylacetoacetamide (AABA)
  • N-Benzylacetoacetamide
  • Benzyl Acetoacetic Amide
  • ACETOACETBENZYLAMIDE
  • ACETOACET-BENZYLAMINE
  • Acetoacetobenzylamide
  • benzyl acetoacetamide
  • N-(phenylmethyl)acetoacetamide
  • N-ACETOACETYLBENZYLAMINE
  • N-Benzyl-3-oxobutyramide
  • N-benzyl-acetoacetamide
  • Butanamide, 3-oxo-N-(phenylmethyl)-
  • N-Acetoacetabenzylamine
  • T6Y9L5W6QO
  • 3-oxo-N-benzylbutanamide
  • Acetoacetamide, N-benzyl-
  • NSC60240
  • N-Benzylacetoacetamid
  • Maybridge1_002517
  • DivK1c_001269
  • HMS548K09
  • KOHNUEXAOQRRPI-UHFFFAOYSA-N
  • Acetoacetamide, N-benzyl
  • N-Acetoacetylbenzylamine
  • N-benzyl-3-oxobutanamide
  • 3-Oxo-N-(phenylmethyl)butanamide (ACI)
  • Acetoacetamide, N-benzyl- (7CI, 8CI)
  • NSC 60240
物化性质
实验特性
LogP 1.67280
PSA 46.17000
折射率 1.522
沸点 399.4 °C at 760 mmHg
熔点 101.0 to 105.0 deg-C
闪点 399.4 °C at 760 mmHg
FEMA 3108
颜色与性状 白色棱形结晶粉末。
溶解性 未确定
密度 1.0930
计算特性
精确分子量 191.09500
氢键供体数量 1
氢键受体数量 2
可旋转化学键数量 4
同位素质量 191.095
重原子数量 14
复杂度 207
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 1.1
互变异构体数量 8
表面电荷 0
拓扑分子极性表面积 46.2
国际标准相关数据
EINECS 60240
海关数据
海关编码 2924299090
海关数据

中国海关编码:

2924299090

概述:

2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 包装

Summary:

2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

生产方法和用途
用途 用于合成颜料、染料的偶合组分。
合成路线

合成路线:1 步

反应条件:
参考文献:
HFIP-mediated strategy towards β-oxo amides and subsequent Friedel-Craft type cyclization to 2-quinolinones using recyclable catalyst
Kabi, Arup K.; et al, Tetrahedron Letters, 2020, 61(46),

合成路线:1 步

反应条件:
参考文献:
Transesterification of β-keto esters catalyzed by transition metal complexes in a novel heterogeneous way
Kantam, M. Lakshmi; et al, Catalysis Letters, 1999, 62(1), 67-69

合成路线:1 步

反应条件:
参考文献:
Mild and high-yielding synthesis of β-keto esters and β-ketoamides
Sridharan, Vellaisamy; et al, Synthesis, 2010, (6), 1053-1057

合成路线:3 步

反应条件:
参考文献:
Synthesis of α-Alkyl-β-Hydroxy Amides through Biocatalytic Dynamic Kinetic Resolution Employing Alcohol Dehydrogenases
Mendez-Sanchez, Daniel; et al, Advanced Synthesis & Catalysis, 2019, 361(11), 2706-2712

合成路线:2 步

反应条件:
参考文献:
A Chemoselective Route to β-Enamino Esters and Thioesters
Xin, Dongyue; et al, Organic Letters, 2014, 16(8), 2108-2110

合成路线:1 步

反应条件:
参考文献:
HFIP-mediated strategy towards β-oxo amides and subsequent Friedel-Craft type cyclization to 2-quinolinones using recyclable catalyst
Kabi, Arup K.; et al, Tetrahedron Letters, 2020, 61(46),

合成路线:1 步

反应条件:
参考文献:
Chemoenzymic aminolysis and ammonolysis of β-ketoesters
Garcia, Maria Jesus; et al, Tetrahedron Letters, 1993, 34(38), 6141-2

合成路线:1 步

反应条件:
参考文献:
Facile eco-friendly synthesis of novel chromeno[4,3-b]pyridine-2,5-diones and evaluation of their antimicrobial and antioxidant properties
Jaggavarapu, Satyanarayana Reddy; et al, Journal of Chemical Sciences (Bangalore, 2014, 126(1), 187-195

合成路线:2 步

反应条件:
参考文献:
Synthesis of α-Alkyl-β-Hydroxy Amides through Biocatalytic Dynamic Kinetic Resolution Employing Alcohol Dehydrogenases
Mendez-Sanchez, Daniel; et al, Advanced Synthesis & Catalysis, 2019, 361(11), 2706-2712

合成路线:1 步

反应条件:
参考文献:
2,2-Dimethyl-1,3-dioxane-4,6-dione - First Update to document cited in CA149:245849
Yonemitsu, Osamu; et al, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2007, ,

合成路线:1 步

反应条件:
参考文献:
Synthesis of α-Alkyl-β-Hydroxy Amides through Biocatalytic Dynamic Kinetic Resolution Employing Alcohol Dehydrogenases
Mendez-Sanchez, Daniel; et al, Advanced Synthesis & Catalysis, 2019, 361(11), 2706-2712

合成路线:1 步

反应条件:
参考文献:
Effects of coreagents on the reactions of alcohols with 6-methyl-1,3-oxazin-2,4(3H)-diones
Singh, Harjit; et al, Indian Journal of Chemistry, 1992, (7), 387-90

合成路线:1 步

反应条件:
参考文献:
Synthesis of α-Alkyl-β-Hydroxy Amides through Biocatalytic Dynamic Kinetic Resolution Employing Alcohol Dehydrogenases
Mendez-Sanchez, Daniel; et al, Advanced Synthesis & Catalysis, 2019, 361(11), 2706-2712

合成路线:1 步

反应条件:
参考文献:
HFIP-mediated strategy towards β-oxo amides and subsequent Friedel-Craft type cyclization to 2-quinolinones using recyclable catalyst
Kabi, Arup K.; et al, Tetrahedron Letters, 2020, 61(46),

合成路线:1 步

反应条件:
参考文献:
A Chemoselective Route to β-Enamino Esters and Thioesters
Xin, Dongyue; et al, Organic Letters, 2014, 16(8), 2108-2110

合成路线:1 步

反应条件:
参考文献:
New transformations from a 3-silyloxy-2-aza-1,3-diene: consecutive Zr-mediated retro-Brook rearrangement and reactions with electrophiles
Gandon, Vincent; et al, Tetrahedron, 2000, 56(26), 4467-4472

合成路线:1 步

反应条件:
参考文献:
Anion-induced reactions of primary alcohols at C-6 of 3-alkyl-6-methyl-1,3-oxazine-2,4(3H)-diones: formation of N-alkyl-3-alkoxybuten-2-amides
Singh, Harjit; et al, Indian Journal of Chemistry, 1989, (11), 950-1

合成路线:1 步

反应条件:
参考文献:
Radiation-controlled electroluminescence in triple-band emitting electroluminescent materials
Singh, Geeta; et al, Indian Journal of Physics, 1992, (3), 387-90

合成路线:1 步

反应条件:
参考文献:
Anion-induced reactions of primary alcohols at C-6 of 3-alkyl-6-methyl-1,3-oxazine-2,4(3H)-diones: formation of N-alkyl-3-alkoxybuten-2-amides
Singh, Harjit; et al, Indian Journal of Chemistry, 1989, (11), 950-1

合成路线:1 步

反应条件:
参考文献:
An efficient and rapid synthesis of β-carboxamide derivatives, using 2,2-dimethyl-2H,4H-1,3-dioxin-4-ones, by microwave irradiation
Miriyala, Bruhaspathy; et al, Tetrahedron Letters, 2003, 44(43), 7957-7959

合成路线:1 步

反应条件:
参考文献:
Anion-induced reactions of primary alcohols at C-6 of 3-alkyl-6-methyl-1,3-oxazine-2,4(3H)-diones: formation of N-alkyl-3-alkoxybuten-2-amides
Singh, Harjit; et al, Indian Journal of Chemistry, 1989, (11), 950-1
专业数据库参考
PubChemId 87558239
参考资料
Reaxys RN 2693287
Beilstein 12(3)2298
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