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p-甲苯磺酸环己酯 | 953-91-3

p-甲苯磺酸环己酯
Cyclohexyl 4-Methylbenzenesulfonate
953-91-3
C13H18O3S
254.345222949982
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:p-甲苯磺酸环己酯结构式
87561697
名称和标识符
MDL MFCD00014291
InChIKey OHHPZPDQZMUTCA-UHFFFAOYSA-N
Inchi 1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
SMILES O=S(C1C=CC(C)=CC=1)(OC1CCCCC1)=O
BRN 2217391
别名信息
- 中文别名 -
  • p-甲苯磺酸环己酯
  • 对甲苯磺酸环己酯
  • Cyclohexyl p-Toluenesulfonate 对甲苯磺酸环己酯
  • p-***磺酸环己酯
- 英文别名 -
  • Cyclohexyl 4-methylbenzenesulfonate
  • Cyclohexyl p-tosylate~p-Toluenesulphonic acid cyclohexyl ester
  • Cyclohexyl p-Toluenesulfonate
  • ((4-methylbenzenesulfonyl)oxy)cyclohexane
  • Benzenesulfonic acid,4-methyl-,cyclohexyl ester
  • cyclohexanol tosylate
  • Cyclohexyl toluenesulfonate
  • CYCLOHEXYL TOSYLATE
  • cyclohexyl-p-tosylate
  • p-Toluenesulfonic acid,cyclohexyl ester
  • toluene-4-sulfonic acid cyclohexyl ester
  • Tosyloxycyclohexane
  • p-Toluenesulfonic Acid Cyclohexyl Ester
  • Benzenesulfonic acid, 4-methyl-, cyclohexyl ester
  • Cyclohexyl p-toluenesulphonate
  • p-Toluenesulfonic acid, cyclohexyl ester
  • OHHPZPDQZMUTCA-UHFFFAOYSA-N
  • cyclohexyl 4-methylbenzene-1-sulfonate
  • Benzenesulfonic acid, cyclohexyl ester
  • Cyclohexylp-toluenesulfonate
  • Cyclohexyl-p-toluene sulfonate
  • cyclohexyltosylate
  • Cyclohexyl p-tosylate
  • Cyclohexanol, p-toluenesulfonate (6CI, 7CI)
  • p-Toluenesulfonic acid, cyclohexyl ester (8CI)
  • Cyclohexyl 4-toluenesulfonate
  • Cyclohexyl p-methylbenzenesulfonate
  • Cyclohexyl p-toluenesulfonate
  • Cyclohexyl tosylate
  • NSC 122484
  • NSC 127370
  • WPAG 618
  • Cyclohexyl Tosylate
物化性质
实验特性
LogP 4.11380
PSA 51.75000
折射率 1.549
沸点 382.1°C at 760 mmHg
熔点 43.0 to 47.0 deg-C
闪点 184.9°C
颜色与性状 未确定
溶解性 未确定
密度 1.19
计算特性
精确分子量 254.09800
氢键供体数量 0
氢键受体数量 3
可旋转化学键数量 3
同位素质量 254.097665
重原子数量 17
复杂度 317
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) 3.4
互变异构体数量
表面电荷 0
拓扑分子极性表面积 51.8
国际标准相关数据
EINECS 122484
海关数据
海关编码 2906199090
海关数据

中国海关编码:

2906199090

概述:

2906199090. 其他环烷醇,环烯醇及环萜烯醇. 增值税率:17.0%. 退税率:13.0%. 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

Summary:

2906199090. cyclanic, cyclenic or cyclotherpenic alcohols. VAT:17.0%. Tax rebate rate:13.0%. . 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:
Quinazolinone PARP-1/2 inhibitor containing piperazinone and preparation method, and application as antitumor agents
, China, , ,

合成路线:1 步

反应条件:
参考文献:
The Mitsunobu reaction
Hughes, David L., Organic Reactions (Hoboken, 1992, 42,

合成路线:1 步

反应条件:
参考文献:
Preparation of pyrazole compounds as antitumor agent
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Solvent-free and selective tosylation of alcohols and phenols with p-toluenesulfonyl chloride by heteropolyacids as highly efficient catalysts
Fazaeli, Razieh; Tangestaninejad, Shahram; Aliyan, Hamid, Canadian Journal of Chemistry, 2006, 84(5), 812-818

合成路线:1 步

反应条件:
参考文献:
An efficient and selective tosylation of alcohols with p-toluenesulfonic acid
Das, Biswanath; Reddy, V. Saidi; Reddy, M. Ravinder, Tetrahedron Letters, 2004, 45(36), 6717-6719

合成路线:1 步

反应条件:
参考文献:
One-pot tandem reactions for direct conversion of thiols and disulfides to sulfonic esters, and Paal-Knorr synthesis of pyrrole derivatives catalyzed by TCCA
Hemmati, Saba; Mojtahedi, Mohammad Majid; Abaee, Mohammad Saeid; Vafajoo, Zahra; Saremi, Shokufe Ghahri; et al, Journal of Sulfur Chemistry, 2013, 34(4), 347-357

合成路线:1 步

反应条件:
参考文献:
An efficient one-pot conversion of THP and TMS ethers to sulfonate esters using FeCl3-montmorillonite K-10 clay
Movassagh, Barahman; Shokri, Salman, Zeitschrift fuer Naturforschung, 2005, 60(7), 763-765

合成路线:1 步

反应条件:
参考文献:
N-methylimidazole
Tindall, Craig; Ladd, Carolyn L., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2014, 1, 1-13

合成路线:1 步

反应条件:
参考文献:
Cobalt(II)-catalyzed tosylation of alcohols with p-toluenesulfonic acid
Velusamy, Subbarayan; Kumar, J. S. Kiran; Punniyamurthy, T., Tetrahedron Letters, 2004, 45(1), 203-205

合成路线:1 步

反应条件:
参考文献:
Enantioselective Seleno-Michael Addition Reactions Catalyzed by a Chiral Bifunctional N-Heterocyclic Carbene with Noncovalent Activation
Li, En; Chen, Jiean; Huang, Yong, Angewandte Chemie, 2022, 61(23),

合成路线:1 步

反应条件:
参考文献:
Design, synthesis, and functional assessment of Cmpd-15 derivatives as negative allosteric modulators for the β2-adrenergic receptor
Meng, Kaicheng; Shim, Paul ; Wang, Qingtin; Zhao, Shuai; Gu, Ting; et al, Bioorganic & Medicinal Chemistry, 2018, 26(9), 2320-2330

合成路线:1 步

反应条件:
参考文献:
Synthesis of alkyl sulfonates from sulfonic acids or sodium sulfonates using solid-phase bound reagents
Vignola, N.; Dahmen, S.; Enders, D.; Brase, S., Tetrahedron Letters, 2001, 42(44), 7833-7836

合成路线:1 步

反应条件:
参考文献:
Chemoselective and scalable preparation of alkyl tosylates under solvent-free conditions
Kazemi, Foad; Massah, Ahmad R.; Javaherian, Mohammad, Tetrahedron, 2007, 63(23), 5083-5087

合成路线:1 步

反应条件:
参考文献:
A simple and efficient method for sulfonylation of amines, alcohols and phenols with cupric oxide under mild conditions
Meshram, G. A.; Patil, Vishvanath D., Tetrahedron Letters, 2009, 50(10), 1117-1121

合成路线:1 步

反应条件:
参考文献:
Mild and efficient indium metal catalyzed synthesis of sulfonamides and sulfonic esters
Kim, Joong-Gon; Jang, Doo Ok, Synlett, 2007, (16), 2501-2504

合成路线:1 步

反应条件:
参考文献:
Efficient Synthesis of Sulfonic, Phosphoric, and Phosphinic Esters Employing Alkylating Polymer-Bound Reagents
Vignola, Nicola; Dahmen, Stefan; Enders, Dieter; Brase, Stefan, Journal of Combinatorial Chemistry, 2003, 5(2), 138-144

合成路线:1 步

参考文献:
Preparation of unstable tosylates
Coates, Robert M.; Chen, Judy Pei-Yin, Tetrahedron Letters, 1969, (32), 2705-8

合成路线:1 步

反应条件:
参考文献:
Montmorillonite Clay Catalyzed Tosylation of Alcohols and Selective Monotosylation of Diols with p-Toluenesulfonic Acid: An Enviro-Economic Route
Choudary, B. M.; Chowdari, N. S.; Kantam, M. L., Tetrahedron, 2000, 56(37), 7291-7298

合成路线:1 步

反应条件:
参考文献:
Ionic liquid brush as an efficient and reusable heterogeneous catalytic assembly for the tosylation of phenols and alcohols in neat water
Feng, Simin; Li, Jing; Wei, Junfa, New Journal of Chemistry, 2017, 41(12), 4743-4746

合成路线:1 步

反应条件:
参考文献:
Catalyst-free tosylation of lipophilic alcohols in water
Oliverio, Manuela; Costanzo, Paola; Paonessa, Rosina; Nardi, Monica; Procopio, Antonio, RSC Advances, 2013, 3(8), 2548-2552
相关文献
专业数据库参考
PubChemId 87561697
参考资料
Reaxys RN 2217391
Beilstein 11(4)255
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