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4-甲氧基苯腈 | 874-90-8

4-甲氧基苯腈
4-Methoxybenzonitrile
874-90-8
C8H7NO
133.147281885147
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:4-甲氧基苯腈结构式
70129
名称和标识符
MDL MFCD00001818
InChIKey XDJAAZYHCCRJOK-UHFFFAOYSA-N
Inchi 1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
SMILES N#CC1C=CC(OC)=CC=1
BRN 508117
别名信息
- 中文别名 -
  • 4-甲氧基苯腈
  • 大茴香腈
  • 4-甲氧基苯甲腈
  • 4-甲氧基苯甲腈(对甲氧基苯甲腈)
  • 4-甲氧基苯甲腈,4-Methoxybenzonitrile
  • 4-甲氧基苯腈及合成技术
  • 4-甲氧基苄腈
  • 4-甲氧基氰苯
  • Anisonitrile 大茴香腈
  • 对甲氧基苯甲腈
  • 对甲氧基苯腈
  • 茴香腈
  • 4-氰基苯甲醚
- 英文别名 -
  • 4-Methoxybenzonitrile
  • Anisonitrile
  • 4-Anisonitrile
  • 4-Cyanoanisole
  • p-Anisonitrile
  • Benzonitrile, 4-methoxy-
  • p-Methoxybenzonitrile
  • p-Cyanoanisole
  • p-Anisylnitrile
  • p-Methoxyphenyl cyanide
  • 4-methoxy benzonitrile
  • 4-methoxy-benzonitrile
  • XDJAAZYHCCRJOK-UHFFFAOYSA-N
  • 4-Methoxybenzonitrile (Anisonitrile)
  • Anisonitrile, 99%
  • 4-methoxybenzenecarbonitrile
  • 1-Cyano-4-methoxybenzene
  • anisonitril
  • anisnitrile
  • 4-Methoxybenzonitril
  • PubChem8162
  • p-Anisonitrile (8CI)
  • 4-Methoxybenzonitrile (ACI)
  • 4-Cyanomethoxybenzene
  • 4-Methoxybenzenenitrile
  • Aubepinenitrile
  • NSC 3777
  • NSC 71539
  • p-Anisolecarbonitrile
  • p-Cyanophenyl methyl ether
  • p-Methoxycyanobenzene
物化性质
实验特性
LogP 1.56688
PSA 33.02000
折射率 1.5402 (estimate)
水溶性 溶解
沸点 137°C/20mmHg(lit.)
熔点 58.0 to 62.0 deg-C
闪点 256-257℃
颜色与性状 白色针状结晶
溶解性 溶于水
敏感性 Hygroscopic
密度 1.1475 (rough estimate)
计算特性
精确分子量 133.05300
氢键供体数量 0
氢键受体数量 2
可旋转化学键数量 1
重原子数量 10
复杂度 139
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) 1.9
互变异构体数量
表面电荷 0
拓扑分子极性表面积 33
国际标准相关数据
EINECS 3777
海关数据
海关编码 29269095
海关数据

中国海关编码:

2926909090

概述:

2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 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

Summary:

HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
A scalable production of anisonitrile through organoselenium-catalyzed dehydration of anisaldoxime under solventless conditions
Jing, Xiaobi; et al, Applied Catalysis, 2017, 541, 107-111

合成路线:1 步

反应条件:
参考文献:
Aerobic oxidation of primary amines into corresponding nitriles over MnxCe1-xOs catalysts prepared by co-impregnation method
Liu, Gui; et al, Molecular Catalysis, 2017, 440, 148-157

合成路线:1 步

反应条件:
参考文献:
High-yield synthesis of nitriles by oxidation of aldehyde N,N-dimethylhydrazones with dimethyldioxirane
Altamura, Anna; et al, Tetrahedron Letters, 1998, 39(14), 2009-2012

合成路线:1 步

反应条件:
参考文献:
Cyanation of Aryl Bromides with K4[Fe(CN)6] Catalyzed by Dichloro[bis{1-(dicyclohexylphosphanyl)piperidine}]palladium, a Molecular Source of Nanoparticles, and the Reactions Involved in the Catalyst-Deactivation Processes
Gerber, Roman; et al, Chemistry - A European Journal, 2012, 18(10), 2978-2986

合成路线:1 步

反应条件:
参考文献:
Green synthesis of benzonitrile using ionic liquid with multiple roles as the recycling agent
Li, Zhihui; et al, RSC Advances, 2019, 9(31), 17631-17638

合成路线:1 步

反应条件:
参考文献:
Development of Pd/C-Catalyzed Cyanation of Aryl Halides
Yu, Hannah; et al, Journal of Organic Chemistry, 2011, 76(2), 665-668

合成路线:1 步

反应条件:
参考文献:
Phosphinoferrocene Amidosulfonates: Synthesis, Palladium Complexes, and Catalytic Use in Pd-Catalyzed Cyanation of Aryl Bromides in an Aqueous Reaction Medium
Schulz, Jiri; et al, Organometallics, 2012, 31(2), 729-738

合成路线:1 步

反应条件:
参考文献:
N-Heterocyclic carbene-Pd polymers as reusable precatalysts for cyanation and Ullmann homocoupling of aryl halides: the role of solvent in product distribution
Karimi, Babak; et al, ChemCatChem, 2015, 7(14), 2248-2254

合成路线:1 步

反应条件:
参考文献:
Rational Catalysis Design on the Basis of Mechanistic Understanding: Highly Efficient Pd-Catalyzed Cyanation of Aryl Bromides with NaCN in Recyclable Solvents
Ushkov, Alexander V.; et al, Journal of the American Chemical Society, 2011, 133(28), 10999-11005

合成路线:1 步

反应条件:
参考文献:
A simple and highly efficient one-pot chemoselective synthesis of nitriles from aldehydes: mechanistic insight and selectivity control through modulation of electronic and steric factors
Chakraborti, Asit K.; et al, Indian Journal of Chemistry, 2001, (10), 1000-1006

合成路线:1 步

反应条件:
参考文献:
N-glycosyl amides as glycosyl donors in stereoselective glycosylation reactions
Pleuss, Norbert; et al, Synthesis, 2005, (1), 122-130

合成路线:1 步

反应条件:
参考文献:
Highly active recyclable heterogeneous nanonickel ferrite catalyst for cyanation of aryl and heteroaryl halides
Matloubi Moghaddam, Firouz; et al, Applied Organometallic Chemistry, 2014, 28(10), 750-755

合成路线:1 步

反应条件:
参考文献:
Iron and Phenol Co-Catalysis for Rapid Synthesis of Nitriles under Mild Conditions
Meng, Hong; et al, European Journal of Organic Chemistry, 2019, 2019(28), 4617-4623

合成路线:1 步

反应条件:
参考文献:
Metal-free dehydrosulfurization of thioamides to nitriles under visible light
Xu, Tianxiao; et al, Chemical Communications (Cambridge, 2020, 56(38), 5151-5153

合成路线:1 步

反应条件:
参考文献:
Separation tagging with cyclodextrin-binding groups: Mitsunobu reactions with bis(2-(1-adamantyl)ethyl) azodicarboxylate (BadEAD) and bis(1-adamantylmethyl) azodicarboxylate (BadMAD)
Dandapani, Sivaraman; et al, Tetrahedron Letters, 2004, 45(35), 6653-6656

合成路线:1 步

反应条件:
参考文献:
Highly-efficient conversion of primary amides to nitriles using indium(III) triflate as the catalyst
Mineno, Tomoko; et al, International Journal of Organic Chemistry, 2014, 4(1), 1-6

合成路线:1 步

反应条件:
参考文献:
Hydrosilylative reduction of primary amides to primary amines catalyzed by a terminal [Ni-OH] complex
Pandey, Pragati; et al, Chemical Communications (Cambridge, 2021, 57(73), 9204-9207

合成路线:1 步

反应条件:
参考文献:
Diethyl carbonate
Krapcho, A. Paul; et al, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2015, 1, 1-10

合成路线:1 步

反应条件:
参考文献:
Highly Practical Synthesis of Nitriles and Heterocycles from Alcohols under Mild Conditions by Aerobic Double Dehydrogenative Catalysis
Yin, Weiyu; et al, Organic Letters, 2013, 15(8), 1850-1853

合成路线:1 步

反应条件:
参考文献:
Hydrogen peroxide oxidation of N,N-dimethylhydrazones promoted by selenium compounds, titanosilicalites or acetonitrile
Giurg, M.; et al, Polish Journal of Chemistry, 2002, 76(12), 1713-1720

合成路线:1 步

反应条件:
参考文献:
Mild and efficient method for the synthesis of nitriles
Coskun, Necdet, Synthetic Communications, 2004, 34(9), 1625-1630

合成路线:1 步

反应条件:
参考文献:
C,N-chelated organotin(IV) compounds as catalysts for transesterification and derivatization of dialkyl carbonates
Weidlich, Tomas; et al, Applied Organometallic Chemistry, 2012, 26(6), 293-300

合成路线:1 步

反应条件:
参考文献:
Immobilized palladium nanoparticles on Schiff base functionalized ZnAl layered double hydroxide: A highly stable and retrievable heterogeneous nanocatalyst towards aryl halide cyanations
Caliskan, Melike; et al, Applied Clay Science, 2022, 219,

合成路线:1 步

反应条件:
参考文献:
From aldehydes to nitriles, a general and high yielding transformation using HOF.CH3CN complex
Carmeli, Mira; et al, Tetrahedron Letters, 2006, 47(50), 8969-8972

合成路线:1 步

反应条件:
参考文献:
Triple Action of an Attractive Deep Eutectic Solvent in the Synthesis of Aryl Nitriles and Substituted Triazoles Using a Magnetically Reusable Fe3O4@SiO2@PrNCu Catalyst
Mobaraki, Akbar ; et al, ChemistrySelect, 2023, 8(18),

合成路线:1 步

反应条件:
参考文献:
Covalent organic frameworks editing for efficient metallaphotoredox catalytic carbon-oxygen cross coupling of aryl halides with alcohols
Meng, Di; et al, Catalysis Science & Technology, 2023, 13(5), 1518-1526

合成路线:1 步

反应条件:
参考文献:
H3PO4 catalyzed one-pot synthesis of 1,3-diphenyl-1H-pyrazole-4-carbaldehyde to novel 1,3-diphenyl-1H-pyrazole-4-carbonitrile
Choudhare, Tukaram S.; et al, Journal of Chemical Sciences (Berlin, 2021, 133(3),

合成路线:1 步

反应条件:
参考文献:
Catalytic Dehydrosulfurization of Thioamides to Nitriles by Gold Nanoparticles Supported on Carbon Nanotubes
Gopi, Elumalai ; et al, ChemCatChem, 2019, 11(23), 5758-5761

合成路线:1 步

反应条件:
参考文献:
Common metal of copper(0) as an efficient catalyst for preparation of nitriles and imines by controlling additives
Wang, Jiaqing; et al, Chemical Communications (Cambridge, 2014, 50(42), 5637-5640

合成路线:1 步

反应条件:
参考文献:
Transition-metal-free arylation of alcohols with aryl bromides at room temperature
Zhu, Da-Liang; et al, Synthesis, 2023, 55(4), 637-646

合成路线:1 步

反应条件:
参考文献:
The Beckmann reactions: rearrangements, elimination-additions, fragmentations, and rearrangement-cyclizations
Gawley, Robert E., Organic Reactions (Hoboken, 1988, 35,

合成路线:1 步

反应条件:
参考文献:
From Anilines to Aryl Ethers: A Facile, Efficient, and Versatile Synthetic Method Employing Mild Conditions
Wang, Dong-Yu; et al, Angewandte Chemie, 2018, 57(14), 3641-3645

合成路线:1 步

反应条件:
参考文献:
Dimethyl Carbonate as an Ambident Electrophile
Tundo, Pietro; et al, Journal of Organic Chemistry, 2005, 70(6), 2219-2224

合成路线:1 步

反应条件:
参考文献:
Enhanced catalytic activity of cobalt nanoparticles encapsulated with an N-doped porous carbon shell derived from hollow ZIF-8 for efficient synthesis of nitriles from primary alcohols in water
Sun, Kang-kang; et al, Green Chemistry, 2019, 21(16), 4334-4340

合成路线:1 步

反应条件:
参考文献:
Catalytic cyanation of aryl halides with NaCN in the presence of crowned phosphine complexes of palladium under solid-liquid two-phase conditions
Okano, Tamon; et al, Synlett, 1998, (3), 243-244

合成路线:1 步

反应条件:
参考文献:
Mild and efficient dehydrosulfurization of thioamides to nitriles induced by tellurium or selenium tetrachloride with triethylamine
Aso, Yoshio; et al, Journal of Chemical Research, 1995, (4), 152-3

合成路线:1 步

反应条件:
参考文献:
Synthesis, coordination and catalytic use of phosphinoferrocene ligands bearing 6-phospha-2,4,6-trioxaadamantane P-donor moieties
Horky, Filip; et al, Journal of Organometallic Chemistry, 2022, 957,

合成路线:1 步

反应条件:
参考文献:
Mild Palladium-Catalyzed Cyanation of (Hetero)aryl Halides and Triflates in Aqueous Media
Cohen, Daniel T.; et al, Organic Letters, 2015, 17(2), 202-205

合成路线:1 步

反应条件:
参考文献:
Room Temperature Aerobic Oxidation of Amines by a Nanocrystalline Ruthenium Oxide Pyrochlore Nafion Composite Catalyst
Venkatesan, Shanmuganathan; et al, Chemistry - A European Journal, 2012, 18(20), 6147-6151

合成路线:1 步

反应条件:
参考文献:
Direct transformation of furan-2-carboxaldehyde to furan-2-carbonitrile; extensions to other aromatic and aliphatic aldehydes
Audoye, Paul; et al, Chimia, 1982, 36(1), 4-6

合成路线:1 步

反应条件:
参考文献:
Atomically Dispersed Ru on Manganese Oxide Catalyst Boosts Oxidative Cyanation
Wang, Hai; et al, ACS Catalysis, 2020, 10(11), 6299-6308

合成路线:1 步

反应条件:
参考文献:
Improving robustness: In situ generation of a Pd(0) catalyst for the cyanation of aryl bromides
Coombs, John R.; et al, Journal of Organic Chemistry, 2017, 82(13), 7040-7044
相关文献
专业数据库参考
PubChemId 70129
参考资料
Reaxys RN 508117
Beilstein 10(3)344
化合物详情(旧版)

4-甲氧基苯腈性质

【外观性状】白色针状结晶,具有浓郁、持久而细腻的山楂子和香美兰香气。在碱性物质中其香色和颜色都不变化。

【熔点 】57-59 °C(lit.)

【沸点 】256-257 °C765 mm Hg(lit.)

【闪点 】256-257°C

【水溶解性 】soluble

【敏感性 】Hygroscopic
 

4-甲氧基苯腈用途

该品性能稳定,工业上特别适用于调配各种日化、皂用和烟用香精。对皮肤试验安全。是调配铃兰、紫罗兰、薰衣草香型的优秀原料。

生产方法

由对甲氧基苯胺经重氮化、氰化,再精制而得。




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