2-硝基-3-氯甲苯 | 5367-26-0

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 芳香烃
• 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-硝基-3-氯甲苯
• 中文别名: 3-氯-2-硝基甲苯；邻硝基间氯甲苯
• 英文名称: 3-chloro-2-nitrotoluene
• 英文别名: 3-Chlor-2-nitro-toluol；1-chloro-3-methyl-2-nitrobenzene
• CAS: 5367-26-0
• 化学式: C₇H₆ClNO₂
• mdl: MFCD04117977
• 分子量: 171.583
• InChiKey: JLDKNVUJLUGIBQ-UHFFFAOYSA-N

物化性质

• 熔点：
  22-23 °C
• 沸点：
  80°C/2mmHg(lit.)
• 密度：
  1.324±0.06 g/cm3(Predicted)
• 最大波长(λmax)：
  295nm(MeOH)(lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1
• 海关编码：
  2904909090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Name:	3-Chloro-2-nitrotoluene Material Safety Data Sheet
Synonym:
CAS:	5367-26-0

Section 1 - Chemical Product MSDS Name:3-Chloro-2-nitrotoluene Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
5367-26-0	3-Chloro-2-nitrotoluene		226-354-8

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: 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.
Ingestion:
Get medical aid. 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.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 5367-26-0: Personal Protective Equipment Eyes: Not available.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 57 deg C @ 0.4 mmHg
Freezing/Melting Point: 22 - 23 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H6ClNO2
Molecular Weight: 171.5005

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 5367-26-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-2-nitrotoluene - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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# 5367-26-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5367-26-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5367-26-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-硝基-3-氯甲苯 在 氨 作用下， 生成 3-甲基-2-硝基苯胺
  参考文献：
  名称：

  Burton; Kenner, Journal of the Chemical Society, 1921, vol. 119, p. 1052

  摘要：

  DOI：
• 作为产物：
  描述：

  2,6-二硝基甲苯 在 盐酸 、 硫酸 作用下， 生成 2-硝基-3-氯甲苯
  参考文献：
  名称：

  Brand; Zoeller, Chemische Berichte, 1907, vol. 40, p. 3330

  摘要：

  DOI：

文献信息

• Single-atom Fe–N₄ site for the hydrogenation of nitrobenzene: theoretical and experimental studies
  作者：Yan Liu、Wenzhuang Zhang、Yamin Zheng、Konglin Wu、Panpan Dong、Rong He、Ning Lu、Junjie Mao

  DOI：10.1039/d1dt01227d

  日期：——

  The hydrogenation of nitrobenzene to aniline is an important process in the industry of fine chemicals, but developing inexpensive catalysts with expected activity and selectivity still remains a challenge.

  硝基苯氢化成苯胺是精细化工行业中的一个重要过程，但是开发出具有预期活性和选择性的低成本催化剂仍然是一个挑战。
• [EN] 3-(1H-BENZO[D]IMIDAZOL-2-YL)-1H-PYRAZOLO[4,3-B]PYRIDINES AND THERAPEUTIC USES THEREOF<br/>[FR] 3-(1H-BENZO[D]IMIDAZOL-2-YL)-1H-PYRAZOLO[4,3-B]PYRIDINES ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：SAMUMED LLC

  公开号：WO2017023989A1

  公开（公告）日：2017-02-09

  4-Azaindazole compounds for treating various diseases and pathologies are disclosed. More particularly, the present invention concerns the use of a 4-azaindazole compound or analogs thereof, in the treatment of disorders characterized by the activation of Wnt pathway signaling (e.g., cancer, abnormal cellular proliferation, angiogenesis, fibrotic disorders, bone or cartilage diseases, and osteoarthritis), the modulation of cellular events mediated by Wnt pathway signaling, as well as genetic diseases and neurological conditions/disorders/diseases due to mutations or dysregulation of the Wnt pathway and/or of one or more of Wnt signaling components. Also provided are methods for treating Wnt-related disease states.

  4-氮杂吲唑化合物用于治疗各种疾病和病理已被披露。更具体地，本发明涉及使用4-氮杂吲唑化合物或其类似物，治疗由Wnt途径信号激活所特征的疾病（例如，癌症，异常细胞增殖，血管生成，纤维化疾病，骨骼或软骨疾病和骨关节炎），调节由Wnt途径信号介导的细胞事件，以及由于Wnt途径和/或一个或多个Wnt信号组分的突变或失调而导致的遗传疾病和神经病理条件/障碍/疾病。还提供了治疗与Wnt相关疾病状态的方法。
• One-pot tandem synthesis of 2,3-unsubstituted indoles, an improved Leimgruber–Batchoindole synthesis
  作者：Jinchun Chen、Zhikai Zhang、Sujing Liu、Cuiyun Yang、Chuanhai Xia

  DOI：10.1039/c3ra45548c

  日期：——

  A concise, fast and efficient one-pot methodology has been developed for preparing 2,3-unsubstituted indoles from 2-nitrotoluenes and dimethylformamide dimethyl acetal. Compared with the classical Leimgruber–Batcho reaction, such a one-pot process simplified the operation procedures, generated less by-products and chemical residues, and resulted in higher overall yields in a shorter reaction time.

  一种简便、快速且高效的一锅法工艺已成功开发，用于从2-硝基甲苯和二甲基甲酰胺二甲基乙缩醛制备2,3-未取代的吲哚。与经典的Leimgruber-Batch反应相比，这一一锅法工艺简化了操作步骤，减少了副产品和化学残留，并在更短的反应时间内实现了更高的综合产率。
• Highly selective hydrogenation of halogenated nitroarenes over Ru/CN nanocomposites by <i>in situ</i> pyrolysis
  作者：Shengnan Yue、Xueguang Wang、Shaoting Li、Yao Sheng、Xiujing Zou、Xionggang Lu、Chunlei Zhang

  DOI：10.1039/d0nj02165b

  日期：——

  A highly chemoselective and recyclable ruthenium catalyst for the hydrogenation of halogenated nitroarenes has been prepared via the simple in situ calcination of a mixture of melamine, glucose and ruthenium trichloride. Superfine Ru particles (2.3 ± 0.3 nm) were obtained and highly dispersed in the nitrogen-doped carbon matrix. The Ru/CN catalyst smoothly transforms a variety of halogenated nitroarenes

  通过对三聚氰胺，葡萄糖和三氯化钌的混合物进行简单的原位煅烧，已经制备了用于卤代硝基芳烃氢化的高度化学选择性和可回收的钌催化剂。获得超细Ru颗粒（2.3±0.3nm），并高度分散在氮掺杂的碳基质中。Ru / CN催化剂可将多种卤代硝基芳烃平稳地转化为具有高内在活性的卤代苯胺（例如，p的TOF = 1333 h -1-氯硝基苯）的选择性大于99.6％。此外，通过分析反应过程中的产物，可以得出结论，存在两种平行的反应路径（直接路径和间接路径），用于在Ru / CN催化剂上氢化芳族硝基化合物，该直接路径被证明在催化中间体方面占主导地位。
• Structure-activity relationship of a series of phenylureas linked to 4-phenylimidazole. Novel potent inhibitors of acyl-CoA:cholesterol O-acyltransferase with antiatherosclerotic activity. 2
  作者：Teiji Kimura、Nobuhisa Watanabe、Makoto Matsui、Kenji Hayashi、Hiroshi Tanaka、Issei Ohtsuka、Takao Saeki、Motoji Kogushi、Hiroko Kabayashi

  DOI：10.1021/jm00063a014

  日期：1993.5

  (acyl-CoA:cholesterol O-acyltransferase) inhibitors with more potent antiatherosclerotic effect than N-[2-(dimethylamino)-6-[3-(5-methyl-4-phenyl-1H-imidazol-1-yl)propoxy] phenyl]-N'-pentylurea (3), a series of phenylureas linked to 4-phenylimidazole were synthesized and evaluated for in vitro inhibitory activity toward both aortic and intestinal ACATs, and for in vivo hypocholesterolemic activity. The

  在我们的持续搜索中，以发现比N- [2-（二甲基氨基）-6- [3-（5-甲基-4-苯基-1H）]具有更强的抗动脉粥样硬化作用的系统可生物利用的ACAT（酰基-CoA：胆固醇O-酰基转移酶）抑制剂合成了一系列与4-苯基咪唑连接的苯基脲，合成了-imidazol-1-yl] propoxy] phenyl] -N'-pentylurea（3），并评估了其对主动脉和肠道ACAT的体外抑制活性以及体内降胆固醇药活动。通过策略性修饰3分子中的五个区域，即通过引入官能团或将碳原子交换为杂原子，研究了结构-活性关系（SAR）。SAR研究使我们能够在五个区域中选择最佳取代基，如下所示。（1）二甲氨基可转化为硝基，甲基，乙基，丙基，异丙基和氯。在初步的药代动力学研究的基础上，选择了苯脲邻位的甲基。（2）丁基，戊基，异戊基和新戊基是脲部分中较好的取代基。（3）丙氧基是桥连部分的最佳部分。（4）质子，甲基，乙

表征谱图