3-benzenesulfonyl-phenol | 92368-25-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-benzenesulfonyl-phenol
• 英文别名: 3-Benzolsulfonyl-phenol；Phenyl-(3-hydroxy-phenyl)-sulfon；3-Hydroxy-1-phenylsulfon-benzol；3-Phenylsulfon-phenol；m-Hydroxyphenyl-phenyl-sulfon；3-Hydroxy-diphenylsulfon；3-(Benzenesulfonyl)phenol
• CAS: 92368-25-7
• 化学式: C₁₂H₁₀O₃S
• 分子量: 234.276
• InChiKey: XJOOTLNQYINUQK-UHFFFAOYSA-N

物化性质

• 熔点：
  163-163.5 °C
• 沸点：
  453.8±28.0 °C(Predicted)
• 密度：
  1.329±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-benzenesulfonyl-phenol 生成 1-methoxy-3-(phenylsulfonyl)benzene
  参考文献：
  名称：

  174.芳香族羟基砜

  摘要：

  DOI：

  10.1039/jr9380000899
• 作为产物：
  描述：

  3-(苯磺酰基)-苯胺 在 硫酸 作用下， 生成 3-benzenesulfonyl-phenol
  参考文献：
  名称：

  174.芳香族羟基砜

  摘要：

  DOI：

  10.1039/jr9380000899

文献信息

• Acid-catalysed aromatisation of benzene cis-1,2-dihydrodiols: a carbocation transition state poorly stablised by resonance
  作者：Derek R. Boyd、John Blacker、Briege Byrne、Howard Dalton、Mark V. Hand、Sandra C. Kelly、Rory A. More O'ferrall、S. Nagaraja Rao、Narain D. Sharma、G. N. Sheldrake

  DOI：10.1039/c39940000313

  日期：——

  Acid-catalysed dehydration of 3-substituted benzene cis-1,2-dihydrodiols exhibits a Hammett plot with ρ=–8.2, consistent with reaction via a benzenonium ion-like intermediate; however, correlation of +M resonance substituents such as Me and MeO by σp rather than σ+ constants indicates a marked imbalance between resonance and inductive stabilisation of the transition state.

  酸催化下3-取代苯顺-1,2-二氢二醇的脱水反应呈现出ρ=–8.2的哈米特图，这与通过类似苯镝离子中间体的反应途径一致；然而，通过σp而非σ+常数关联甲基和甲氧基等+M共振取代基，表明过渡态的共振与诱导稳定之间存在明显失衡。
• Intermediate of 6-Substituted 1-Methyl-1-H-Benzimidazole Derivative and Method for Producing Same
  申请人：Kajino Hisaki

  公开号：US20090023929A1

  公开（公告）日：2009-01-22

  A method for preparing a compound having the following formula (I) by reducing a nitro group of the following formula (III) followed by carrying out an intramolecular dehydration condensation, wherein R 2 is hydrogen, alkyl, cycloalkyl, phenyl or a 5- or 6-membered heterocyclic, and X is oxygen, sulfur or nitrogen.

  一种制备具有以下化学式（I）的化合物的方法，包括还原以下化学式（III）的硝基，然后进行分子内脱水缩合反应，其中R2是氢、烷基、环烷基、苯基或5-或6-成员杂环基，X是氧、硫或氮。
• Intermediate of 6-substituted-1-methyl-1-H-benzimidazole derivative and method for producing same
  申请人：Kajino Hisaki

  公开号：US20100234612A1

  公开（公告）日：2010-09-16

  A compound having the following formula (III) wherein R 2 is hydrogen, alkyl, cycloalkyl, phenyl or a 5- or 6-membered heterocyclic, and X is oxygen, sulfur or nitrogen, and a method for preparing said compound.

  一种具有以下式子（III）的化合物，其中R2是氢、烷基、环烷基、苯基或5-或6-成员杂环，X是氧、硫或氮，以及制备该化合物的方法。
• Fungicides
  申请人：ZENECA LIMITED

  公开号：EP0307103A2

  公开（公告）日：1989-03-15

  Fungicidal compounds of the formula (I) : and stereoisomers thereof, wherein K is oxygen or sulphur; Z is optionally substituted aryl or optionally substituted heteroaryl; X is 0, S(O)n, NR4, CR'R2, CHRS, CO, CR'(OR2), C=CR1R2, CHR1CHR2, CR' =CR2, CHR1CR2=CH, C-C, OCHR', CHR'O, OCHR'O, S(O)nCHR', S(O)nCHR'O, CHR'S(0)n, CHR1OSO2, NR4CHR1, CHR1NR4, C02, 02C, S020, OSO2, CO.CO, COCHR', COCHR'O, CHR'CO, CHOH.CHR1, CHR'.CHOH, CONR4, OCONR4, NR4CO, CSNR4, OCS.NR4, SCO.NR4, NR4CO2, NR4CS, NR4CSO, NR4COS, NR4CONR4, S(O)nNR4, NR4S(O)n, CS2, S2C, CO.S, SCO, N=N, N=CR1, CR1=N, CHR1CHR2CH(OH), CHR'OCO, CHR'SCO, CHR1NR4CO, CHR'NR4COR4, CHR'CHR2CO, O.N=CR', CHR1O.N=CR2, CO.OCR'R2, CHR'CHR2CHR3, OCHR1CHR2, (CH2)mO, CHR1OCHR2, CHR'CHR20, OCHR'CHR20, S(O)-nCHR1CHR1, CHR1S(O)nCHR2, CHR'CHR2S(O)n. CR1=NNR4. NR4N=CR1, CHR1CONR2, CHR1OCO.NR2, CH=CHCH2O, COCHR1CHR2O or (R5)2P+CHR2Q-; A, B and E, which may be the same or different, are H, hydroxy, halo, C1-4 alkyl, C1-4 alkoxy, C1-4 haloalkyl, C1-4 haloalkoxy, C1-4 alkylcarbonyl, C1-4 alkoxycarbonyl, phenoxy, nitro or cyano; R', R2 and R3, which may be the same or different, are H, C1-4 alkyl or phenyl; R4 is H, C1-4 alkyl or COR'; R5 is optionally substituted phenyl; Q- is a halide anion; n is 0, 1 or 2 and m is a 3, 4 or 5; except that when Z is unsubstituted phenyl and X and K are oxygen, A, B and E are not all hydrogen.

  式 (I) ： 及其立体异构体，其中 K 是氧或硫；Z 是任选取代的芳基或任选取代的杂芳基；X 是 0、S(O)n、NR4、CR'R2、CHRS、CO、CR'(OR2)、C=CR1R2、CHR1CHR2、CR' =CR2、CHR1CR2=CH、C-C、OCHR'、CHR'O、OCHR'O、S(O)nCHR'、S(O)nCHR'O、CHR'S(0)n、CHR1OSO2、NR4CHR1、CHR1NR4、C02、02C、S020、OSO2、CO.CO、COCHR'、COCHR'O、CHR'CO、CHOH.CHR1、CHR'.CHOH、 CONR4、OCONR4、NR4CO、CSNR4、OCS.NR4、SCO.NR4、NR4CO2、NR4CS、NR4CSO、NR4COS、NR4CONR4、S(O)nNR4、NR4S(O)n、CS2、S2C、CO.S、SCO、N=N、N=CR1、CR1=N、CHR1CHR2CH(OH)、CHR'OCO、CHR'SCO、CHR1NR4CO、CHR'NR4COR4、CHR'CHR2CO、O。N=CR'，CHR1O.N=CR2，CO.OCR'R2，CHR'CHR2CHR3，OCHR1CHR2，(CH2)mO，CHR1OCHR2，CHR'CHR20，OCHR'CHR20，S(O)-nCHR1CHR1，CHR1S(O)nCHR2，CHR'CHR2S(O)n。CR1=NNR4。NR4N=CR1，CHR1CONR2，CHR1OCO。NR2、CH=CHCH2O、COCHR1CHR2O 或 (R5)2P+CHR2Q-；A、B 和 E 可以相同或不同，它们是 H、羟基、卤代、C1-4 烷基、C1-4 烷氧基、C1-4 卤代烷基、C1-4 卤代烷氧基、C1-4 烷基羰基、C1-4 烷氧基羰基、苯氧基、硝基或氰基；R'、R2 和 R3（可以相同或不同）是 H、C1-4 烷基或苯基；R4 是 H、C1-4 烷基或 COR'；R5 是任选取代的苯基；Q- 是卤化阴离子；n 是 0、1 或 2，m 是 3、4 或 5；但当 Z 是未取代的苯基且 X 和 K 是氧时，A、B 和 E 并非都是氢。
• INTERMEDIATE OF 6-SUBSTITUTED-1-METHYL-1-H-BENZIMIDAZOLE DERIVATIVE AND METHOD FOR PRODUCING SAME
  申请人：Sankyo Company, Limited

  公开号：EP1798216A1

  公开（公告）日：2007-06-20

  [Subject] The object of the present invention is to provide new intermediates (IIa) and (III) of the 6-substituted-1-methyl-1-H-benzimidazol derivatives (I) which are publicly known pharmaceutically active ingredients, and a preparation procedure suitable for a large scale synthesis of N-(5-substituted-2-nitrophenyl)-N-methylamines (II) which are synthetic intermediates. Additionally, another object of the present invention is to provide an efficient procedure for the preparation of the 6-substituted-1-methyl-1-H-benzimidazole derivative (I) from said synthetic intermediates (II) in a shorter number of steps. [Measures to solve the subject] The present invention relates to a procedure for the preparation of a compound (I) represented by the following formula and synthetic intermediates of said compound (I). (In the above reaction scheme, R2 represents a phenyl group which may optionally be substituted with substituents such as a C1-C6 alkyl group or the like, and X represents an oxygen atom, a sulfur atom or a nitrogen atom).

  主题 本发明的目的是提供6-取代-1-甲基-1-H-苯并咪唑衍生物(I)的新中间体(IIa)和(III)，它们是公开已知的药物活性成分，以及一种适合大规模合成N-(5-取代-2-硝基苯基)-N-甲基胺(II)的合成中间体的制备程序。 此外，本发明的另一个目的是提供一种高效的程序，以较少的步骤从上述合成中间体（II）制备 6-取代-1-甲基-1-H-苯并咪唑衍生物（I）。 [解决措施］ 本发明涉及一种制备下式代表的化合物（I）和所述化合物（I）的合成中间体的程序。 (在上述反应方案中，R2 代表苯基，可任选被 C1-C6 烷基等取代基取代，X 代表氧原子、硫原子或氮原子）。