2,3-二氯苯甲酸甲酯 | 2905-54-6

• 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: 2,3-二氯苯甲酸甲酯
• 英文名称: methyl 2,3-dichlorobenzoate
• 英文别名: 2,3-dichloro-benzoic acid methyl ester
• CAS: 2905-54-6
• 化学式: C₈H₆Cl₂O₂
• mdl: MFCD00061099
• 分子量: 205.04
• InChiKey: RFVULUSGHFRDHJ-UHFFFAOYSA-N

物化性质

• 熔点：
  33-38 °C
• 沸点：
  294.45°C (rough estimate)
• 密度：
  1.36
• 闪点：
  110 °C
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  密封储存，应存放在阴凉、干燥的仓库中。

SDS

Name:	Methyl 2,3-Dichlorobenzoate, 97% Material Safety Data Sheet
Synonym:	2,3-Dichlorobenzoic Acid Methyl Ester.
CAS:	2905-54-6

Section 1 - Chemical Product MSDS Name: Methyl 2,3-Dichlorobenzoate, 97% Material Safety Data Sheet
Synonym: 2,3-Dichlorobenzoic Acid Methyl Ester.

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2905-54-6	Methyl 2,3-Dichlorobenzoate	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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SECTION 4 - FIRST AID MEASURES
Eyes:
Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

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SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation.

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SECTION 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 2905-54-6: Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Solid
Color: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 35 - 39 deg C
Autoignition Temperature: Not available.
Flash Point: 110 deg C ( 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C8H6Cl2O2
Molecular Weight: 205.04

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 2905-54-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2,3-Dichlorobenzoate - Not listed by ACGIH, IARC, or NTP.

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SECTION 12 - ECOLOGICAL INFORMATION

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SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.

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SECTION 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material.

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SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 2905-54-6: No information available. Canada CAS# 2905-54-6 is listed on Canada's NDSL List. CAS# 2905-54-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 2905-54-6 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 2/02/2000 Revision #3 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,3-二氯苯甲酸甲酯 在 甲醇 、 sodium hydroxide 作用下， 以 水 为溶剂， 以100%的产率得到间氯苯甲酸甲酯
  参考文献：
  名称：

  Gassmann, Joerg; Voss, Juergen, Zeitschrift fur Naturforschung, B: Chemical Sciences, 2008, vol. 63, # 11, p. 1291 - 1299

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3-二氯苯甲酸 生成 2,3-二氯苯甲酸甲酯
  参考文献：
  名称：

  Pharmacologically active CNS compounds

  摘要：

  本发明涉及公式(I)的化合物及其盐，其中R¹和R²相同或不同，分别选择自羟基或NR⁹R¹⁰基团，其中R⁹和R¹⁰各自是氢、烷基、芳基、芳基烷基或与它们所连接的氮原子一起形成一个环，可选地含有另一个杂原子，并可选地进一步被烷基、芳基或芳基烷基取代；R³选择自氢、卤代烷基、烷基和卤素，R⁴到R⁸相同或不同，分别选择自氢、卤素、硝基、氨基、磺酰胺基或烷基磺酰胺基；或R⁴和R⁵或R⁵和R⁶可以共同形成一个碳环；但至少R⁴到R⁸中的一个不是氢。这些化合物可用于治疗或预防中枢神经系统的神经退行性或其他神经疾病，其发病机制包括神经递质谷氨酸过度释放。

  公开号：

  EP0459830A1

文献信息

• A simple reduction of methyl aromatic esters to alcohols using sodium borohydride–methanol system
  作者：Núbia Boechat、Jorge Carlos Santos da Costa、Jorge de Souza Mendonça、Pedro Santos Mello de Oliveira、Marcus Vinı́cius Nora De Souza

  DOI：10.1016/j.tetlet.2004.06.034

  日期：2004.7

  Several aromatic esters were reduced to the corresponding alcohol by using sodium borohydride–methanol system. The reduction was completed within 2.0–4.0 h after refluxing in THF. The alcohol products were isolated after aqueous workup in good yields (88–97%).

  使用硼氢化钠-甲醇系统将几种芳香族酯还原为相应的醇。在四氢呋喃中回流后，还原过程在2.0-4.0小时内完成。水处理后分离出酒精产物，收率良好（88–97％）。
• [EN] COMPOUNDS, COMPOSITIONS AND METHODS OF USE<br/>[FR] COMPOSÉS, COMPOSITIONS ET PROCÉDÉS D'UTILISATION ASSOCIÉS
  申请人：AQUINNAH PHARMACEUTICALS INC

  公开号：WO2020117877A1

  公开（公告）日：2020-06-11

  Herein, compounds, compositions and methods for modulating inclusion formation and stress granules in cells related to the onset of neurodegenerative diseases, musculoskeletal diseases, cancer, ophthalmological diseases, and viral infections are described.

  在这里，描述了用于调节与神经退行性疾病、肌肉骨骼疾病、癌症、眼科疾病和病毒感染相关的细胞中包涵体形成和应激颗粒的化合物、组合物和方法。
• Synthesis, SAR, Crystal Structure, and Biological Evaluation of Benzoquinoliziniums as Activators of Wild-Type and Mutant Cystic Fibrosis Transmembrane Conductance Regulator Channels
  作者：Cécile Marivingt-Mounir、Caroline Norez、Renaud Dérand、Laurence Bulteau-Pignoux、Dung Nguyen-Huy、Bernard Viossat、Georges Morgant、Frédéric Becq、Jean-Michel Vierfond、Yvette Mettey

  DOI：10.1021/jm0308848

  日期：2004.2.1

  fibrosis transmembrane conductance regulator (CFTR) is a cAMP-regulated epithelial chloride channel for which mutations cause cystic fibrosis. Here we have synthesized benzo[c]quinolizinium and benzo[f]indolo[2,3-a]quinolizinium salts (MPB) and performed a SAR to identify the structural basis for activation of the CFTR chloride channel. Synthesized compounds were evaluated on wild-type CFTR and on CFTR

  氯离子通道在体内平衡中起着重要作用，并调节细胞体积，上皮运输和电兴奋性。尽管最近在氯通道的遗传和分子方面取得了进展，但对其药理学仍知之甚少。囊性纤维化跨膜电导调节剂（CFTR）是cAMP调节的上皮氯化物通道，其突变导致囊性纤维化。在这里，我们合成了苯并[c]喹啉鎓盐和苯并[f]吲哚并[2,3-a]喹啉鎓鎓盐（MPB），并进行了SAR鉴定，以激活CFTR氯化物通道的结构基础。使用机器人和基于细胞的分析方法，对野生型CFTR和密码子551处具有甘氨酸至天冬氨酸错义突变的CFTR（G551D-CFTR）进行了合成化合物的评估。苯并[c]喹啉鎓骨架的6位上与10或7位上的氯原子缔合的羟基和5位上的烷基链的存在确定了最高的活性。最有效的产物是5-丁基-7-氯-6-羟基苯并[c]喹唑鎓氯化物（8u，MPB-104）。8u的效力是母体化合物8a（MPB-07）的100倍。
• Palladium-Catalyzed Para-Selective Difluoromethylation of Arene Esters
  作者：Guangliang Tu、Dongjie Wang、Chunchen Yuan、Jingyu Zhang、Yingsheng Zhao

  DOI：10.1021/acs.joc.0c01257

  日期：2020.8.21

  Highly efficient, palladium-catalyzed, para-selective difluoromethylation of arene esters has been developed using [1,1′-biphenyl]-2-dicyclohexylphosphine as the effective ligand. A wide variety of arene esters bearing various functional groups were all compatible with the reaction conditions, leading to para-difluoromethylated products in moderate to good yields. Moreover, benzoylamide and benzenesulfonamide

  使用[1,1'-联苯] -2-二环己基膦作为有效的配体，开发了芳烃酯的高效钯催化的对位二氟甲基化。带有各种官能团的多种芳烃酯均与反应条件相容，从而导致对二氟甲基化产物的产率中等至良好。此外，苯甲酰胺和苯磺酰胺的耐受性也很好，这表明该新型催化剂体系对各种底物都有广泛的应用。
• [EN] PYRAZOLOPYRIMIDINE DERIVATIVES AS PI3 KINASE INHIBITORS<br/>[FR] DÉRIVÉS PYRAZOLOPYRIMIDINES EN TANT QU'INHIBITEURS DE PI3 KINASE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2013028263A1

  公开（公告）日：2013-02-28

  The present invention relates to compounds of formula (I) in which R1, R2, R3 and n have the meaning given in the specification and also relates to the use of these pyrazolopyrimidine derivatives for the modulation, notably the inhibition of the activity or function of the phosphoinositide 3'OΗ kinase family (hereinafter PI3 kinases), wherein the compounds of formula (I) are described as selective inhibitors of PI3K[beta] activity.

  本发明涉及式(I)中R1、R2、R3和n的化合物，其中R1、R2、R3和n的含义如规范中所述，并且还涉及使用这些吡唑吡嘧啶衍生物来调节磷脂酰肌醇3'羟基激酶家族（以下简称PI3激酶）的活性或功能，其中式(I)的化合物被描述为PI3K[beta]活性的选择性抑制剂。