3-氯-4-甲基苯磺酸 | 98-34-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氯-4-甲基苯磺酸
• 英文名称: 3-chloro-4-methylbenzenesulfonic acid
• 英文别名: 3-chloro-4-methyl-benzenesulfonic acid；3-chloro-4-methylbenzenesulphonic acid；2-chloro-4-toluenesulfonic acid；CMBSA；2-chloro-toluene-4-sulfonic acid；2-Chlor-toluol-4-sulfonsaeure；Benzenesulfonic acid, 3-chloro-4-methyl-
• CAS: 98-34-0
• 化学式: C₇H₇ClO₃S
• 分子量: 206.65
• InChiKey: UPMIEBBZKWZYEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  62.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2904909090

反应信息

• 作为反应物：
  描述：

  3-氯-4-甲基苯磺酸 在 喹啉 、 硫酸 、 copper(II) oxide 作用下， 反应 3.0h， 以95%的产率得到2-氯甲苯
  参考文献：
  名称：

  Highly Selective Oxidative Monochlorination To Synthesize Organic Intermediates: 2-Chlorotoluene, 2-Chloroaniline, 2-Chlorophenol, and 2-Chloro-4-methylphenol

  摘要：

  An alternative manufacturing process scheme was developed to synthesize monochloro-substituted aromatic compounds in high selectivity, involving oxidative chlorination by using HCl-H2O2. Thus, 2-chlorotoluene, 2-chloroaniline, and 2-chlorophenol were synthesized by oxidative chlorination followed by desulphonation or decarboxylation, Oxidative chlorination of 4-methylbenzenesulphonic acid, 4-methylbenzoic acid, 4-aminobenzoic acid, and l-hydroxybenzoic acid by using a suitable ratio of reactant:HCl:H2O2, and their subsequent desulphonation or decarboxylation, gave 60-85% yield of the desired products. Oxidative chlorination of 4-methylphenol by using HCl-H2O2 gave as high as 98% selectivity to the desired 2-chloro-4-methylphenol.

  DOI：

  10.1021/op980083s
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 作用下， 生成 3-氯-4-甲基苯磺酸
  参考文献：
  名称：

  Limpricht; Paysan, Justus Liebigs Annalen der Chemie, 1883, vol. 221, p. 212

  摘要：

  DOI：

文献信息

• JAK INHIBITOR
  申请人：Kyowa Hakko Kirin Co., Ltd.

  公开号：EP2108642A1

  公开（公告）日：2009-10-14

  A JAK inhibitor comprising, as an active ingredient, a nitrogen-containing heterocyclic compound represented by formula (I) wherein W represents a nitrogen atom or -CH-; X represents -C (=O) - or -CHR4- (wherein R4 represents a hydrogen atom, or the like); R1 represents the formula described below [wherein Q1 represents-CR8-(wherein R8 represents a hydrogen atom, substituted or unsubstituted lower alkyl, or the like); Q2 represents -NR15- (wherein R15 represents a hydrogen atom, substituted or unsubstituted lower alkyl, or the like); and R5 and R6 may be the same or different and each represents a hydrogen atom, halogen, carboxy, substituted or unsubstituted lower alkyl, or the like], or the like; and R2 and R3 may be the same or different and each represents a hydrogen atom, halogen, substituted or unsubstituted lower alkyl, or the like} or a pharmaceutically acceptable salt thereof.

  一种JAK抑制剂，其作为活性成分的是由式(I)表示的含氮杂环化合物 其中W代表氮原子或-CH-; X代表-C(=O)-或-CHR4-(其中R4代表氢原子或类似物); R1代表下述式[其中Q1代表-CR8-(其中R8代表氢原子、取代或未取代的较低烷基或类似物); Q2代表-NR15-(其中R15代表氢原子、取代或未取代的较低烷基或类似物);而R5和R6可以相同也可以不同，每个代表氢原子、卤素、羧基、取代或未取代的较低烷基或类似物，或类似物;而 R2和R3可以相同也可以不同，每个代表氢原子、卤素、取代或未取代的较低烷基或类似物}或其药学上可接受的盐。
• LEUCO COMPOUNDS
  申请人：Milliken & Company

  公开号：US20190112488A1

  公开（公告）日：2019-04-18

  A compound comprises at least one fluorescent moiety covalently bound to at least one second moiety selected from the group consisting of leuco moieties and chromophore moieties.

  一个化合物至少包括一个共价结合至来自亮色基团和色团基团组成的羟基团中的至少一个第二基团的荧光基团。
• LEUCO TRIPHENYLMETHANE COLORANTS AS BLUING AGENTS IN LAUNDRY CARE COMPOSITIONS
  申请人：The Procter & Gamble Company

  公开号：US20180119058A1

  公开（公告）日：2018-05-03

  A laundry care composition including: (a) at least one laundry care ingredient and (b) a least one compound represented by Formula (I): The ratio of Formula I to its oxidized form is at least 1:3 and each individual R o , R m and R p group on each of rings A, B and C is independently selected from the group consisting of hydrogen, deuterium and R 5 . At least one of the R o and R m groups on at least one of the three rings A, B or C is hydrogen and each R p is independently selected from hydrogen, —OR 1 and —NR 1 R 2 . G is independently selected from the group consisting of hydrogen, deuterium, and mixtures thereof. Methods of treating textiles with such detergent compositions.

  一种洗涤护理组合物，包括：(a)至少一种洗涤护理成分和(b)至少一种由公式(I)表示的化合物： 公式I与其氧化形式的比率至少为1:3，并且每个环A、B和C上的每个单独的Ro，Rm和Rp组独立地选自包括氢、氘和R5的组。至少一个环A、B或C上的至少一个Ro和Rm组是氢，并且每个Rp独立地选自氢、—OR1和—NR1R2。G独立地选自包括氢、氘和它们的混合物的组。处理纺织品的方法与这样的洗涤剂组合物。
• NOVEL NITROGENOUS COMPOUND AND USE THEREOF
  申请人：Kureha Chemical Industry Co., Ltd.

  公开号：EP1431290A1

  公开（公告）日：2004-06-23

  A novel nitrogen-containing compound effective against diseases such as HIV viral infectious diseases, rheumatism, and cancerous metastasis. It is a nitrogen-containing compound represented by the following general formula (1). In the formula, A typically represents a group represented by the formula (2) (A1 is hydrogen or an optionally substituted, mono- or polycyclic, heteroaromatic or aromatic ring; G1 is a single bond or a hydrocarbon group represented by the following formula (3) wherein R1, R2, and R3 may be optionally substituted hydrocarbon groups); W is an optionally substituted hydrocarbon group or heterocyclic ring; x is -C(=O)NH-; y is -C(=O)-; and D1 is hydrogen atom, alkyl having a polycyclic aromatic ring, di (substituted alkyl)amine, or alicyclic amine.

  一种新型含氮化合物，对HIV病毒感染性疾病、风湿病和癌细胞转移等疾病具有有效作用。它是一种由下述通用式(1)表示的含氮化合物。在该式中，A通常表示由式(2)表示的基团（A1是氢或可选择取代的单环或多环杂环芳香环；G1是单键或由下述式(3)表示的碳氢基团，其中R1、R2和R3可能是可选择取代的碳氢基团）；W是可选择取代的碳氢基团或杂环环；x是-C(=O)NH-；y是-C(=O)-；D1是氢原子、具有多环芳香环的烷基、二（取代烷基）胺或脂环胺。
• Studies of hypolipidemic agents. I. Syntheses and hypolipidemic activities of 1-substituted 2-alkanone derivatives.
  作者：KAZUO OGAWA、TADAFUMI TERADA、YOSHIYUKI MURANAKA、TOSHIHIRO HAMAKAWA、SADAO HASHIMOTO、SETSURO FUJII

  DOI：10.1248/cpb.34.1118

  日期：——

  Many 1-substituted 2-alkanone derivatives were synthesized and their inhibitory activities toward pancreatic lipase and esterase were examined in order to obtain hypolipidemic agents. 1-Benzenesulfonyloxy-2-pentanone (VI-2a) and 1-(2, 4, 6-trimethylbenzenesulfonyloxy)-2-pentanone (VI-2q) exhibited not only potent and selective esterase inhibitions (IC50 : 9.0×10-7M and 1.0×10-6M, respectively), but also potent hypolipidemic action (90 and 92% reductions of plasma triglyceride, and 53 and 90% reductions of plasma total cholesterol, respectively). A novel working hypothesis is presented to account for the lowering of the plasma lipids level, i.e., that inhibition of esterase and lipase activities in the small intestinal lumen may be responsible for the decrease in the plasma lipids level.

  合成了许多1-取代的2-酮烷基衍生物，并考察了它们对胰脂肪酶和酯酶的抑制活性，以期获得降脂药物。1-苯磺酰氧基-2-戊酮（VI-2a）和1-(2, 4, 6-三甲基苯磺酰氧基)-2-戊酮（VI-2q）不仅表现出显著且具有选择性的酯酶抑制（IC50：9.0×10^-7M 和 1.0×10^-6M），而且还具有强效的降脂作用（血浆甘油三脂分别减少90%和92%，血浆总胆固醇分别减少53%和90%）。提出了一个新的工作假设来解释血浆脂质水平的降低，即小肠腔内酯酶和脂肪酶活性的抑制可能是导致血浆脂质水平下降的原因。