4-叔丁基-2-氯苯胺 | 42265-67-8

• 物质功能分类: 有机原料 - 氨基化合物
• 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: 4-叔丁基-2-氯苯胺
• 英文名称: 4-t-butyl-2-chloroaniline
• 英文别名: 2-chloro-4-(tert-butyl)aniline；4-(tert-butyl)-2-chloroaniline；4-tert-butyl-2-chloro-aniline；4-tert-Butyl-2-chlor-anilin；2-chloro-4-tert-butyl-phenylamine；2-chloro-4-t-butylaniline；4-tert-butyl-2-chloroaniline
• CAS: 42265-67-8
• 化学式: C₁₀H₁₄ClN
• 分子量: 183.681
• InChiKey: MFEZEFHCSBXPPO-UHFFFAOYSA-N

物化性质

• 沸点：
  84 °C
• 密度：
  1.078±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2921420090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温

SDS

Name:	4-(tert-Butyl)-2-chloroaniline Material Safety Data Sheet
Synonym:
CAS:	42265-67-8

Section 1 - Chemical Product MSDS Name:4-(tert-Butyl)-2-chloroaniline Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
42265-67-8	3,4-Dichlorophenylboronic acid	97+%	unlisted

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.
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:

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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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 42265-67-8: 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: Liquid
Color: Colourless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 deg C @0.1mm Hg
Freezing/Melting Point: Not available.
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: C10H14ClN
Molecular Weight: 183.68

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, chlorates, finely powdered metals, iron, nitrates, nitrites, perchlorates, permanganates, phosphorus, potassium chlorates, steel, zinc, hydrogen peroxide, cesium acetylene carbide, cyanides (e.g.
potassium cyanide, sodium cyanide), nitromethane, phosphorus trioxide, azides, iodides, benzene, carbides, moisture, fulminates, picrates, organic materials, mercuric nitride, strong dehydrating agents, alkali halides, cyclopentadiene, cyclpentanone oxime, nitroaryl amines, lithium silicides, trihydroxydiamino phosphate.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 42265-67-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dichlorophenylboronic acid - 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
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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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 23 Do not inhale gas/fumes/vapour/spray.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 42265-67-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 42265-67-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 42265-67-8 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：

  4-叔丁基-2-氯苯胺 在 吡啶 、 dimethyl sulfide borane 、 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Scaffold hopping in the rational design of novel HIV-1 non-nucleoside reverse transcriptase inhibitors

  摘要：

  High-throughput screening hit 1 was identified as a potent, broad-spectrum, non-nucleoside reverse transcriptase inhibitor (NNRTI) of HIV-1 replication. Analysis of the bound conformation of analogs of this inhibitor via molecular modeling and NMR contributed to the design of novel tertiary amide, carbamate, and thiocarbamate based NNRTIs. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.097
• 作为产物：
  描述：

  4-叔丁基苯胺 在 N-氯代丁二酰亚胺 作用下， 以 氯仿 为溶剂， 反应 5.0h， 以31%的产率得到4-叔丁基-2-氯苯胺
  参考文献：
  名称：

  N-芳基磺酰胺的氧化氟化

  摘要：

  我们报告了N-芳基磺酰胺的晚期氧化亲核氟化，一类化合物到目前为止尚未被视为4-氟苯基磺酰胺的前体。通过在苯胺上安装对位叔丁基取代基，在HF·吡啶和PIDA存在下区域选择性地发生氧化氟化。已显示出该方法对于多种邻-和间-官能化的N-芳基磺酰胺具有良好的产率，并且已适于在载体添加的条件下进行放射性氟化以产生4- [ 18 F]氟苯基磺酰胺。

  DOI：

  10.1016/j.jfluchem.2015.07.030

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Auto-Tandem Catalysis: Synthesis of Substituted 11H-Indolo[3,2-c]quinolinesvia Palladium-Catalyzed Intermolecular CN and Intramolecular CC Bond Formation
  作者：Caroline Meyers、Geert Rombouts、Kristof T. J. Loones、Alberto Coelho、Bert U. W. Maes

  DOI：10.1002/adsc.200700328

  日期：2008.2.22

  D-Ring substituted 11H-indolo[3,2-c]quinolines (4) have been prepared via auto-tandem consecutive intermolecular Buchwald-Hartwig reaction and intramolecular palladium-catalyzed arylation on 4-chloroquinoline (1) with N-unsubstituted 2-chloroanilines (2). The reported 11H-indolo[3,2-c]quinolines (4) represent the first examples in which tandem catalysis has been used to construct N-unsubstituted carbolines

  D-Ring取代的11 H-吲哚并[3,2- c ]喹啉（4）是通过自动串联连续分子间Buchwald-Hartwig反应和分子内钯催化的4-氯喹啉（1）上的N-未取代的2芳基化反应制得的-氯苯胺（2）。报道的11 H-吲哚并[3,2- c ]喹啉（4）代表了第一个实例，其中串联催化已用于构建N-未取代的咔啉。
• Novel amides useful for treating pain
  申请人：Zheng Zhu Guo

  公开号：US20050080095A1

  公开（公告）日：2005-04-14

  The present invention relates to compounds of formula (I-VII) or a pharmaceutically acceptable salt or prodrug thereof, in which A, L, R 6 , R 7 and R 8 are defined herein. The present invention also relates to methods of trating pain using these compounds and pharmaceutical compositions including these compounds.

  本发明涉及式(I-VII)的化合物或其药用可接受的盐或前药，其中A、L、R6、R7和R8在此有所定义。本发明还涉及使用这些化合物治疗疼痛的方法以及包含这些化合物的药物组合物。
• Substituted hydantoins
  申请人：Chen Shaoqing

  公开号：US20070197617A1

  公开（公告）日：2007-08-23

  The present invention relates to compounds of the formula methods for the preparation thereof, and methods for their use. The compounds are useful in treating diseases characterized by the hyperactivity of MEK. Accordingly the compounds are useful in the treatment of diseases, such as cancer, cognitive and CNS disorders, and inflammatory/autoimmune diseases.

  本发明涉及公式化合物的方法，其制备方法以及它们的使用方法。这些化合物在治疗由MEK高活性特征的疾病中很有用。因此，这些化合物在治疗癌症、认知和中枢神经系统疾病以及炎症/自身免疫疾病等疾病中很有用。
• METHOD FOR INHIBITING PROLIFERATION OF TUMOR CELLS
  申请人：Niu Huifeng

  公开号：US20080207563A1

  公开（公告）日：2008-08-28

  Disclosed are methods for synergistically inhibiting the proliferation of tumor cells by contacting the tumor cells with a MEK inhibitor compound and erlotinib, either sequentially or simultaneously. Also disclosed are methods for inhibiting the proliferation of tumor cells in a human, by administering to the human, sequentially or simultaneously, an amount of erlotinib and a MEK inhibitor compound, wherein the amounts are effective, in combination, to synergistically inhibit the proliferation of the tumor cells in the human.

  本文揭示了通过将肿瘤细胞与MEK抑制剂化合物和厄洛替尼接触，无论是顺序地还是同时地，协同抑制肿瘤细胞增殖的方法。还揭示了通过向人体逐步或同时施用厄洛替尼和MEK抑制剂化合物的方法，其中这些量在组合时对于协同抑制人体内肿瘤细胞增殖是有效的。

表征谱图