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3,4,5-三甲氧基苯甲醛 | 86-81-7

3,4,5-三甲氧基苯甲醛
3,4,5-Trimethoxybenzaldehyde
86-81-7
C10H12O4
196.199883460999
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:3,4,5-三甲氧基苯甲醛结构式
6858
简介
3,4,5-Trimethoxybenzaldehyde 是合成各种药物的中间体,特别是用于研究细菌感染的甲氧苄啶的中间体 (intermediate),包括尿路病原体感染。
名称和标识符
MDL MFCD00003364
InChIKey OPHQOIGEOHXOGX-UHFFFAOYSA-N
Inchi 1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
SMILES O=CC1C=C(OC)C(OC)=C(OC)C=1
BRN 0395163
别名信息
- 中文别名 -
  • 3,4,5-三甲氧基苯甲醛
  • 3,4,5-Trimethoxybenzaldehyde 3,4,5-三甲氧基苯甲醛
  • 3,4,5-三甲氧基苯甲醛 TMBA
  • 三甲氧基苯甲醛
- 英文别名 -
  • 3,4,5-Trimethoxybenzaldehyde
  • TMBA
  • 3,4,5-Trimethoxybenzaldeh
  • 3,4,5-Trimethoxybenz
  • 3.4.5-Trimethoxyphenylaldehyde
  • 3,4,5-(OMe)3-C6H2CHO
  • 3,4,5-tri-(OMe)-PhCHO
  • 3,4,5-tri-MeO-C6H2CHO
  • 3,4,5-trimethoxy-benzaldehyde
  • 3,4,5-tri-OMe-C6H3CHO
  • BENZALDEHYDE,3,4,5-TRIMETHOXY
  • EINECS 201-701-6
  • tri-o-methylgallaldehyde
  • NSC 16692
  • Benzaldehyde, 3,4,5-trimethoxy-
  • 3,4,5-trimethoxy benzaldehyde
  • BENZALDEHYDE,3,4,5-TRIMETHOXY-
  • WL86YD76N6
  • OPHQOIGEOHXOGX-UHFFFAOYSA-N
  • NSC16692
  • PubChem8266
  • 3,5-Trimethoxybenzaldehyde
  • 3,4,5 trimethoxybenzaldehyde
  • KSC490M1D
  • 3,4,5 -trimethoxybenzaldehy
  • W-104057
  • Q15634093
  • 3,4,5,-trimethoxy benzaldehyde
  • FT-0675585
  • 3,4,5-Trimethoxybenzaldehyde, purum, >=98.0% (HPLC)
  • 3, 4, 5-trimethoxy-benzaldehyde
  • CHEMBL3577781
  • BBL007764
  • 3,4,5-trimethoxybenzaldehyd
  • SCHEMBL96635
  • AC-11732
  • Trimethoprim Intermediates
  • Z104472688
  • T0059
  • BRN 0395163
  • NSC-16692
  • PD002060
  • A841837
  • 86-81-7
  • 3,4,5 -trimethoxybenzaldehyde
  • STK498479
  • F3099-6595
  • CCG-231504
  • EN300-19082
  • 3, 4, 5-trimethoxybenzaldehyde
  • BCP30525
  • 4-08-00-02719 (Beilstein Handbook Reference)
  • LS-25170
  • MFCD00003364
  • SY010811
  • STR03224
  • 3,4,5-Trimethoxybenzoic Acid,(S)
  • DTXSID4058948
  • AKOS000118928
  • FT-0614154
  • InChI=1/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H
  • UNII-WL86YD76N6
  • NSC778227
  • 3,4,5,-trimethoxybenzaldehyde
  • AI3-36673
  • 3,4,5-Trimethoxybenzaldehyde, 98%
  • HY-W009886
  • FT-0675584
  • NSC-778227
  • AC7996
  • CS-W010602
  • 3,4,5-TRIMETHOXYBENZALDEHYDE
  • CS-T-45540
  • 3,4,5-Trimethoxybenzaldehyde (ACI)
  • NS00039152
物化性质
实验特性
LogP 1.52490
PSA 44.76000
折射率 1.5550 (estimate)
水溶性 微溶
沸点 165°C/10mmHg(lit.)
熔点 75.0 to 78.0 deg-C
闪点 163-165℃/10mm
溶解度 methanol: 0.1 g/mL, clear
颜色与性状 白色至微黄色针状晶体
敏感性 Air Sensitive
密度 1.2166 (rough estimate)
计算特性
精确分子量 196.07400
氢键供体数量 0
氢键受体数量 4
可旋转化学键数量 4
同位素质量 196.073559
重原子数量 14
复杂度 169
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) 0.9
互变异构体数量
表面电荷 0
拓扑分子极性表面积 44.8
国际标准相关数据
EINECS 16692
海关数据
海关编码 29124900
海关数据

中国海关编码:

2912499000

概述:

2912499000. 其他醛醚、醛酚及含其他含氧基的醛. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 四聚甲醛报明外观

Summary:

2912499000. other aldehyde-ethers, aldehyde-phenols and aldehydes with other oxygen function. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:5.5%. General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Reductions by metal alkoxyaluminum hydrides. Part II. Carboxylic acids and derivatives, nitrogen compounds, and sulfur compounds
Malek, Jaroslav, Organic Reactions (Hoboken, 1988, 36,

合成路线:1 步

反应条件:
参考文献:
A ligand-free, powerful, and practical method for methoxylation of unactivated aryl bromides by use of the CuCl/HCOOMe/MeONa/MeOH system
Guo, Ying; et al, Research on Chemical Intermediates, 2015, 41(11), 8651-8664

合成路线:1 步

参考文献:
An efficient synthesis of 3,4,5-trimethoxybenzaldehyde from vanillin
Rao, Durvasula V.; et al, Synthesis, 1983, (4),

合成路线:1 步

反应条件:
参考文献:
Reductive Carbonylation of Aryl Halides Employing a Two-Chamber Reactor: A Protocol for the Synthesis of Aryl Aldehydes Including 13C- and D-Isotope Labeling
Korsager, Signe; et al, Journal of Organic Chemistry, 2013, 78(12), 6112-6120

合成路线:1 步

反应条件:
参考文献:
Rapid and selective regeneration of carbonyl compounds from their oximes under mild, neutral and solvent-free conditions
Bandgar, B. P.; et al, Organic Preparations and Procedures International, 2000, 32(4), 391-394

合成路线:1 步

反应条件:
参考文献:
Synthesis of aminoalkyl-substituted polymethoxychalcone derivatives and their antiproliferative activities against three human cancer cell lines
Chen, Mingxia; et al, Chemical Research in Chinese Universities, 2016, 32(5), 754-759

合成路线:1 步

反应条件:
参考文献:
Efficient and convenient oxidation of organic halides to aldehydes and ketones catalyzed by H5IO6/V2O5 in ionic liquid [bmpy][PF6]
Hu, Yu-Lin; et al, Journal of the Chinese Chemical Society (Taipei, 2010, 57(1), 28-33

合成路线:1 步

反应条件:
参考文献:
Improvement of the synthetic process of 3, 4, 5-trimethoxybenzaldehyde
Dai, Yong, Yancheng Gongxueyuan Xuebao, 2007, 20(4), 1-3

合成路线:1 步

反应条件:
参考文献:
Rationally designed molecules for resurgence of cyanide mitigated cytochrome c oxidase activity
Kaur, Harpreet; et al, Bioorganic Chemistry, 2019, 82, 229-240

合成路线:1 步

反应条件:
参考文献:
Osmium (VI) catalyzed chemoselective oxidation of allylic and benzylic alcohols
Devari, Shekaraiah; et al, Tetrahedron Letters, 2013, 54(48), 6407-6410

合成路线:1 步

反应条件:
参考文献:
A highly efficient procedure for regeneration of carbonyl groups from their corresponding oxathioacetals and dithioacetals using sodium nitrite and acetyl chloride in dichloromethane
Khan, Abu T.; et al, Synlett, 2003, (3), 377-381

合成路线:1 步

反应条件:
参考文献:
A useful and environmentally benign synthetic protocol for dethiolization by employing vanadium pentoxide catalyzed oxidation of ammonium bromide by hydrogen peroxide
Mondal, Ejabul; et al, Chemistry Letters, 2001, (11), 1158-1159

合成路线:1 步

反应条件:
参考文献:
Bio-inspired iron-catalyzed oxidation of alkylarenes enables late-stage oxidation of complex methylarenes to arylaldehydes
Hu, Penghui; et al, Nature Communications, 2019, 10(1), 1-9

合成路线:1 步

反应条件:
参考文献:
Efficient synthesis of 3,4,5-trimethoxybenzaldehyde via Reissert aldehyde synthesis
Schwartz, Alan, Journal of Organic Chemistry, 1982, 47(11), 2213-14

合成路线:1 步

反应条件:
参考文献:
Facile deprotection of 1,3-oxathiolanes to carbonyl compounds with O-iodoxy benzoic acid (IBX) in the presence of β-cyclodextrin in water
Reddy, M. Somi; et al, Synthetic Communications, 2006, 36(24), 3771-3775

合成路线:1 步

反应条件:
参考文献:
Antimony pentachloride-promoted regeneration of carbonyl compounds from oximes
Narsaiah, A. Venkat; et al, Synthesis, 2003, (12), 1881-1882

合成路线:1 步

反应条件:
参考文献:
Highly efficient oxidation of organic halides to aldehydes and ketones with H5IO6 in ionic liquid [C12mim][FeCl4]
Hu, Yu Lin; et al, Catalysis Communications, 2010, 11(10), 923-927

合成路线:1 步

反应条件:
参考文献:
Selective regeneration of carbonyl compounds from aldoximes and ketoximes, catalyzed by FeCl3 and SeO2
Hangarge, R. V.; et al, Indian Journal of Chemistry, 2002, (6), 1302-1304

合成路线:1 步

反应条件:
参考文献:
Rationally Designed Circularly Arranged Sextuple Molecule with Dimethoxyphenolic Tentacles for Ample Hunting of Cyanide
Singh, Palwinder ; et al, ACS Omega, 2018, 3(7), 8003-8008

合成路线:1 步

反应条件:
参考文献:
Iodine-alumina as an efficient and useful catalyst for the regeneration of carbonyl functionality from the corresponding 1,3-oxathiolanes and 1,3-dithiolanes in aqueous system
Rohman, Rumum Md.; et al, Tetrahedron Letters, 2010, 51(21), 2862-2864

合成路线:1 步

反应条件:
参考文献:
A Crystalline Porous Coordination Polymer Decorated with Nitroxyl Radicals Catalyzes Aerobic Oxidation of Alcohols
Li, Liangchun; et al, Journal of the American Chemical Society, 2014, 136(21), 7543-7546

合成路线:1 步

反应条件:
参考文献:
A highly efficient procedure for regeneration of carbonyl groups from their corresponding oxathioacetals and dithioacetals using sodium nitrite and acetyl chloride in dichloromethane
Khan, Abu T.; et al, Synlett, 2003, (3), 377-381

合成路线:1 步

反应条件:
参考文献:
Quantitative Methylation of Lignin Monomers Using Tetrabutylammonium Hydroxide and MeI and Applications in Organic Synthesis
Zuo, Yajie; et al, ACS Omega, 2023, 8(7), 7057-7062

合成路线:1 步

反应条件:
参考文献:
A mild and versatile method for the oxidative cleavage of oximes and tosylhydrazones to carbonyl compounds
Bose, D. Subhas; et al, Synlett, 1998, (9), 977-978

合成路线:1 步

反应条件:
参考文献:
The selective liquid-phase oxidation of 3,4,5-trimethoxytoluene to 3,4,5-trimethoxybenzaldehyde
Kitajima, Nobumasa; et al, Bulletin of the Chemical Society of Japan, 1988, 61(3), 1035-7

合成路线:2 步

反应条件:
参考文献:
Fluorinated benzylidene indanone exhibits antiproliferative activity through modulation of microtubule dynamics and antiangiogenic activity
Srivastava, Ankita; et al, European Journal of Pharmaceutical Sciences, 2020, 154,

合成路线:1 步

反应条件:
参考文献:
Protection and deprotection of acetals by using MoO3/SiO2
Bhosale, Rajesh; et al, Synthetic Communications, 2006, 36(5), 659-663

合成路线:1 步

反应条件:
参考文献:
Microwave-assisted methylation of phenols with tetramethylammonium chloride in the presence of K2CO3 or Cs2CO3
Maras, Nenad; et al, Tetrahedron, 2008, 64(51), 11618-11624

合成路线:1 步

反应条件:
参考文献:
Controlled and Predictably Selective Oxidation of Activated and Unactivated C(sp3)-H Bonds Catalyzed by a Molybdenum-Based Metallomicellar Catalyst in Water
Thiruvengetam, Prabaharan; et al, Journal of Organic Chemistry, 2022, 87(6), 4061-4077

合成路线:1 步

反应条件:
参考文献:
An expedient and efficient method for the cleavage of dithioacetals to the corresponding carbonyl compounds using organic ammonium tribromide (OATB)
Mondal, Ejabul; et al, Synlett, 2001, (6), 785-786

合成路线:1 步

反应条件:
参考文献:
Convenient and mild dethioacetalization method using [Fe(bpy)3(ClO4)3.3H2O]
Murase, Masayuki; et al, Chemical & Pharmaceutical Bulletin, 1986, 34(9), 3595-8

合成路线:1 步

反应条件:
参考文献:
Ferric chloride induced catalytic cleavage of oximes and hydrazones under solvent-free conditions
Bose, D. Subhas; et al, Indian Journal of Chemistry, 2001, (8), 719-721

合成路线:1 步

反应条件:
参考文献:
Single-Walled Carbon Nanotube Supported PtNi Nanoparticles (PtNi@SWCNT) Catalyzed Oxidation of Benzyl Alcohols to the Benzaldehyde Derivatives in Oxygen Atmosphere
Goksu, Haydar; et al, Scientific Reports, 2020, 10(1),

合成路线:1 步

反应条件:
参考文献:
Lewis acid assisted permanganate oxidations
Lai, Sheng; et al, Tetrahedron, 2002, 58(49), 9879-9887

合成路线:1 步

反应条件:
参考文献:
Direct oxidation of alcohols catalysed by heterometallic complex [CuNi(bz)3(bpy)2]ClO4 to aldehydes and ketones mediated by hydrogen peroxide as a terminal oxidant
Asthana, Mrityunjaya; et al, Inorganica Chimica Acta, 2020, 502,

合成路线:1 步

反应条件:
参考文献:
An expedient and efficient method for the cleavage of dithioacetals to the corresponding carbonyl compounds using organic ammonium tribromide (OATB)
Mondal, Ejabul; et al, Synlett, 2001, (6), 785-786

合成路线:1 步

反应条件:
参考文献:
Facile oxidative cleavage of semicarbazones, tosylhydrazones and phenylhydrazones with Oxone
Bose, D. Subhas; et al, Indian Journal of Chemistry, 1999, (7), 835-836

合成路线:1 步

反应条件:
参考文献:
A useful and convenient synthetic protocol for interconversion of carbonyl compounds to the corresponding 1,3-oxathiolanes and vice versa employing organic ammonium tribromide (OATB)
Mondal, Ejabul; et al, Tetrahedron Letters, 2002, 43(15), 2843-2846
相关文献
专业数据库参考
PubChemId 6858
参考资料
Reaxys RN 395163
Beilstein 8,391
产品用途
用于合成抗菌增效药甲氧苄氨嘧啶
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