4-溴-2-甲基苯胺盐酸盐 | 13194-70-2

• 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-溴-2-甲基苯胺盐酸盐
• 中文别名: 4-溴邻甲苯胺盐酸盐
• 英文名称: 2-methyl-4-bromoaniline hydrochloride
• 英文别名: 4-bromo-2-methylaniline hydrochloride；4-bromo-2-methylaniline;hydrochloride
• CAS: 13194-70-2
• 化学式: C₇H₈BrN*ClH
• mdl: MFCD00061135
• 分子量: 222.512
• InChiKey: UDRDAMWXUPMNJW-UHFFFAOYSA-N

物化性质

• 熔点：
  188-192 °C
• 沸点：
  240 °C
• 闪点：
  >110°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.43
• 重原子数：
  10
• 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：
  26
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 危险品运输编号：
  UN2811
• 海关编码：
  2921430090
• 包装等级：
  III
• 危险类别：
  6.1
• 安全说明：
  S24/25

SDS

Name:	4-Bromo-2-Methylaniline Hydrochloride 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	13194-70-2

Section 1 - Chemical Product MSDS Name:4-Bromo-2-Methylaniline Hydrochloride 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13194-70-2	4-Bromo-2-Methylaniline Hydrochloride	98%	unlisted

Hazard Symbols: XI
Risk Phrases: 33 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Danger of cumulative effects. 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. May cause methemoglobinemia, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), convulsions, and death.
Inhalation:
Causes respiratory tract irritation. May cause methemoglobinemia, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), convulsions, tachycardia, dyspnea (labored breathing), and death. Can produce delayed pulmonary edema.
Chronic:
May cause methemoglobinemia, which is characterized by chocolate-brown colored blood, headache, weakness, dizziness, breath shortness, cyanosis (bluish skin due to deficient oxygenation of blood), rapid heart rate, unconsciousness and possible death. 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.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
For methemoglobinemia, administer oxygen alone or with Methylene Blue depending on the methemoglobin concentration in the blood.
Antidote: Methylene blue, alone or in combination with oxygen is indicated as a treatment in nitrite induced methemoglobinemia.

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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. 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 to cool fire-exposed containers. 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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation. Use with adequate ventilation.
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# 13194-70-2: 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: beige
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 240 deg C
Freezing/Melting Point: 190 deg C
Autoignition Temperature: Not applicable.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H9BrN.HCl
Molecular Weight: 223.52

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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:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide, nitrogen.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13194-70-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Bromo-2-Methylaniline Hydrochloride - 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 33 Danger of cumulative effects.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 13194-70-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13194-70-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13194-70-2 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-溴-2-甲基苯胺盐酸盐 在 硫酸 、 potassium nitrate 作用下， 以95%的产率得到4-溴-2-甲基-5-硝基苯胺
  参考文献：
  名称：

  Design and synthesis of pyridine–pyrazolopyridine-based inhibitors of protein kinase B/Akt

  摘要：

  Thr-211 is one of three different amino acid residues in the kinase domain of protein kinase B/Akt as compared to protein kinase A (PKA), a closely related analog in the same AGC family. In an attempt to improve the potency and selectivity of our indazole-pyridine series of Akt inhibitors over PKA, efforts have focused on the incorporation of a chemical functionality to interact with the hydroxy group of Thr-211. Several substituents including an oxygen anion, amino, and nitro groups have been introduced at the C-6 position of the indazole scaffold, leading to a significant drop in Akt potency. Incorporation of a nitrogen atom into the phenyl ring at the same position (i.e., 9f) maintained the Akt activity and, in some cases, improved the selectivity over PKA. The structure-activity relationships of the new pyridine-pyrazolopyridine series of Akt inhibitors and their structural features when bound to PKA are also discussed. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.01.010

文献信息

• Two new bromo-functionalized organoimido derivatives of hexamolybdate: Synthesis, crystal structure, spectroscopic and electrochemical studies
  作者：Qiang Li、Li Zhu、Xianggao Meng、Yulin Zhu、Jian Hao、Yongge Wei

  DOI：10.1016/j.ica.2006.12.039

  日期：2007.5

  voltammetry and X-ray single-crystal diffraction study. Both compounds crystallize in the monoclinic space group P 1 ¯ , which are featured in a terminal phenylimido group linked to a Mo atom of a hexamolybdate cluster by a Mo–N triple bond. Interestingly, there are two conformational isomers of the cluster anions of 1 and 2 in the crystals. By cyclic voltammetry study, their special redox properties were also

  摘要两种有机-无机杂化化合物（Bu 4 N）2 [Mo 6 O 18（NAr）]（Ar = 2-CH 3 -4-BrC 6 H 3（1）或2,6-CH 3 -4-通过[α-Mo8 O 26] 4-与2-甲基-4-溴苯胺盐酸盐或2,6-二甲基-4-溴苯胺盐酸盐反应的DCC脱水方案合成了BrC 6 H 2（2））。在无水乙腈中进行了表征，已通过UV-Vis光谱，1 H NMR，IR，循环伏安法和X射线单晶衍射研究对其进行了表征。两种化合物均在单斜晶空间群P 1中结晶，其特征在于末端的苯基亚酰亚胺基团通过Mo-N三键与六钼酸盐簇的Mo原子相连。有趣的是，晶体中有1和2的簇状阴离子有两个构象异构体。通过循环伏安法研究，最后还发现了它们的特殊氧化还原特性。
• Design and synthesis of pyridine–pyrazolopyridine-based inhibitors of protein kinase B/Akt
  作者：Gui-Dong Zhu、Jianchun Gong、Viraj B. Gandhi、Keith Woods、Yan Luo、Xuesong Liu、Ran Guan、Vered Klinghofer、Eric F. Johnson、Vincent S. Stoll、Mulugeta Mamo、Qun Li、Saul H. Rosenberg、Vincent L. Giranda

  DOI：10.1016/j.bmc.2007.01.010

  日期：2007.3

  Thr-211 is one of three different amino acid residues in the kinase domain of protein kinase B/Akt as compared to protein kinase A (PKA), a closely related analog in the same AGC family. In an attempt to improve the potency and selectivity of our indazole-pyridine series of Akt inhibitors over PKA, efforts have focused on the incorporation of a chemical functionality to interact with the hydroxy group of Thr-211. Several substituents including an oxygen anion, amino, and nitro groups have been introduced at the C-6 position of the indazole scaffold, leading to a significant drop in Akt potency. Incorporation of a nitrogen atom into the phenyl ring at the same position (i.e., 9f) maintained the Akt activity and, in some cases, improved the selectivity over PKA. The structure-activity relationships of the new pyridine-pyrazolopyridine series of Akt inhibitors and their structural features when bound to PKA are also discussed. (c) 2007 Elsevier Ltd. All rights reserved.