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对甲基苯甲酸乙酯 | 94-08-6

对甲基苯甲酸乙酯
Ethyl p-toluate
94-08-6
C10H12O2
164.201083183289
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:对甲基苯甲酸乙酯结构式
24850416
名称和标识符
MDL MFCD00009117
InChIKey NWPWRAWAUYIELB-UHFFFAOYSA-N
Inchi 1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
SMILES O=C(C1C=CC(C)=CC=1)OCC
BRN 1863756
别名信息
- 中文别名 -
  • 对甲基苯甲酸乙酯
  • 对甲苯甲酸乙酯
  • 4-甲基苯甲酸乙酯
  • 对甲基苯甲酸乙酯, 98+%
- 英文别名 -
  • Ethyl 4-methylbenzoate
  • ETHYL 4-TOLUATE
  • ETHYL P-METHYLBENZOATE
  • ETHYL P-TOLUATE
  • 4-METHYLBENZOIC ACID ETHYL ESTER
  • Benzoic acid, 4-methyl-, ethyl ester
  • p-Toluylic acid, ethyl ester
  • PTE-ESTER
  • 4-Methylbenzoesaeureethylester
  • ETHYL-p-TOLUATE
  • p-Toluic acid ethyl ester
  • 4-methyl-benzoic acid ethyl ester
  • ETHYL PARA TOLUATE
  • XUF0SQ8L2J
  • NWPWRAWAUYIELB-UHFFFAOYSA-N
  • Ethyl4-methylbenzoate
  • Ethyl P-methyl Benzoate
  • PubChem15489
  • Ethyl 4-methyl-benzoate.
  • 4-Methylbenzoic acid ethyl
  • p-Toluic acid, ethyl ester
  • DSSTox_RID_82745
  • DSSTox_CID_28186
  • DSSTox_GSID_48211
  • p-Toluyli
  • ETHYL 4-METHYLBENZOATE
  • p-Toluic acid, ethyl ester (6CI, 7CI, 8CI)
  • 4-Methyl-1-benzoic acid ethyl ester
  • 4-Methylbenzoic acid ethyl ester
  • Ethyl p-methylbenzoate
  • Ethyl p-toluate
  • NSC 24767
物化性质
实验特性
LogP 2.17170
PSA 26.30000
Merck 3840
折射率 n20/D 1.508(lit.)
沸点 232°C
熔点 Not available
蒸气压 0.0±0.4 mmHg at 25°C
闪点 华氏:210.2 °F
摄氏:99 °C
颜色与性状 无色或淡黄色 液体
密度 1.025 g/mL at 25 °C(lit.)
计算特性
精确分子量 164.08400
氢键供体数量 0
氢键受体数量 2
可旋转化学键数量 3
同位素质量 164.084
重原子数量 12
复杂度 146
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) 2.9
表面电荷 0
拓扑分子极性表面积 26.3
国际标准相关数据
EINECS 202-301-4
海关数据
海关编码 2916399090
海关数据

中国海关编码:

2916399090

概述:

2916399090 其他芳香一元羧酸. 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, 丙烯酸、丙烯酸盐或酯应报明包装

Summary:

2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives 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:
Organocatalyzed Anodic Oxidation of Aldehydes
Finney, Eric E.; Ogawa, Kelli A.; Boydston, Andrew J., Journal of the American Chemical Society, 2012, 134(30), 12374-12377

合成路线:1 步

反应条件:
参考文献:
Construction of esters through sulfuryl fluoride (SO2F2) mediated dehydrative coupling of carboxylic acids with alcohols at
Wang, Shi-Meng; Alharbi, Njud S.; Qin, Hua-Li, Synthesis, 2019, 51(20), 3901-3907

合成路线:1 步

反应条件:
参考文献:
Efficient and convenient oxidation of aldehydes and ketones to carboxylic acids and esters with H2O2 catalyzed by Co4HP2Mo15V3O62 in ionic liquid [TEBSA][BF4]
Hu, Yu-Lin; Li, De-Jiang; Li, Dong-Sheng, RSC Advances, 2015, 5(32), 24936-24943

合成路线:1 步

反应条件:
参考文献:
Efficient and practical approach to esters from acids/ 2-oxoacids/ 2-oxoaldehydes &/ 2-oxoesters
Padala, Anil K.; Saikam, Varma; Ali, Asif; Ahmed, Qazi Naveed, Tetrahedron, 2015, 71(50), 9388-9395

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参考文献:
User-friendly methylation of aryl and vinyl halides and pseudohalides with DABAL-Me3
Cooper, Thea; Novak, Andrew; Humphreys, Luke D.; Walker, Matthew D.; Woodward, Simon, Advanced Synthesis & Catalysis, 2006, 348(6), 686-690

合成路线:1 步

反应条件:
参考文献:
Synthesis of Aromatic Esters via Pd-Catalyzed Decarboxylative Coupling of Potassium Oxalate Monoesters with Aryl Bromides and Chlorides
Shang, Rui; Fu, Yao; Li, Jia-Bin; Zhang, Song-Lin; Guo, Qing-Xiang; et al, Journal of the American Chemical Society, 2009, 131(16), 5738-5739

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参考文献:
Facile, highly efficient and environmentally friendly transesterification mediated by platinum dioxide and nickel oxide under essentially neutral conditions
Teng, Binhao; Shi, Jiangong; Yao, Chunsuo, Green Chemistry, 2018, 20(11), 2465-2471

合成路线:1 步

反应条件:
参考文献:
Nickel-Catalyzed Cross-Coupling of Aryltrimethylammonium Iodides with Organozinc Reagents
Xie, Lan-Gui; Wang, Zhong-Xia, Angewandte Chemie, 2011, 50(21), 4901-4904

合成路线:1 步

反应条件:
参考文献:
Palladium loaded organic porous polymer catalyst and its preparation method and application in catalytic carbonylation of brominated aromatic hydrocarbon to synthesize aromatic formate or aromatic amide
, China, , ,

合成路线:1 步

反应条件:
参考文献:
One-pot dichlorinative deamidation of primary β-ketoamides
Zheng, Congke; Zhang, Xiaohui; Ijaz Hussain, Muhammad; Huang, Mingming; Liu, Qing; et al, Tetrahedron Letters, 2017, 58(6), 574-577

合成路线:1 步

反应条件:
参考文献:
Reactions of azo and azoxy sulfones with transition metal complexes. Part 9. Palladium(0)-catalyzed reactions of arylazoxy aryl sulfones with carbon monoxide and nucleophiles
Kamigata, Nobumasa; Ohtsuka, Takeshi; Satoh, Mayumi; Matsuyama, Haruo, Sulfur Letters, 1990, 11(4-5), 177-84

合成路线:1 步

反应条件:
参考文献:
Carbon Nitride Grafted Cobalt Complex (Co@npg-C3N4) for Visible Light-Assisted Esterification of Aldehydes
Kumar, Anurag; Kumar, Pawan; Pathak, Abhishek Kumar; Chokkapu, Appala Naidu; Jain, Suman L., ChemistrySelect, 2017, 2(12), 3437-3443

合成路线:1 步

反应条件:
参考文献:
Photophysical and Electrochemical Properties of Highly π-Conjugated Bipolar Carbazole-1,3,4-Oxadiazole-based D-π-A Type of Efficient Deep Blue Fluorescent Dye
Najare, Mahesh Sadashivappa; Patil, Mallikarjun Kalagouda; Tilakraj, Tarimakki Shankar; Yaseen, Mohammed; Nadaf, AfraQuasar A.; et al, Journal of Fluorescence, 2021, 31(6), 1645-1664

合成路线:1 步

反应条件:
参考文献:
Dichloro[1,2-bis(diphenylphosphino)ethane]palladium(II)
Padia, Janak K.; Barnard, Christopher F. J.; Colacot, Thomas J., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2009, 1, 1-3

合成路线:1 步

反应条件:
参考文献:
Polymer supported Pd catalyzed carbonylation of aryl bromides for the synthesis of aryl esters and amides
Islam, Sk Manirul; Ghosh, Kajari; Roy, Anupam Singha; Molla, Rostam Ali, RSC Advances, 2014, 4(73), 38986-38999

合成路线:1 步

反应条件:
参考文献:
Improved process of ethyl p-methylbenzoate esterification synthesis
Ma, Yong-gang; Wang, Jian-xiang, Shandong Huagong, 2004, 33(2), 12-13

合成路线:1 步

反应条件:
参考文献:
Synthesis and antirhinovirus activity of 6-(dimethylamino)-2-(trifluoromethyl)-9-(substituted benzyl)-9H-purines
Kelley, James L.; Linn, James A.; Selway, J. W. T., Journal of Medicinal Chemistry, 1989, 32(8), 1757-63

合成路线:1 步

反应条件:
参考文献:
Method for amidation or esterification of carboxylic acids by alcohols or amines using phosphorus pentasulfide as activating agent
, Japan, , ,

合成路线:1 步

反应条件:
参考文献:
A Convenient Method for the Synthesis of Aminomethylmonoalkylphosphinate
Ding, Derong; Yan, Guang, Chinese Journal of Chemistry, 2012, 30(8), 1906-1908

合成路线:1 步

反应条件:
参考文献:
A versatile approach for the synthesis of some new [1,2,4] triazolo derivatives of 1,3,4 thiadiazine and their biological activities
Parmar, Kokila A.; Patel, Rinku P.; Prajapati, Sarju N.; Joshi, Sejal A., Journal of Ultra Chemistry, 2011, 7(1), 21-28
相关文献
专业数据库参考
PubChemId 24850416
参考资料
Reaxys RN 1863756
Beilstein 9(3)2337
产品用途
用作有机合成中间体
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