5-溴-3-甲基苯-1,2-二胺 | 76153-06-5

• 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: 5-溴-3-甲基苯-1,2-二胺
• 中文别名: 2,3-二氨基-5-溴甲苯；3-甲基-5-溴邻苯二胺；5-溴-3-甲基邻苯二胺
• 英文名称: 5-bromo-3-methylbenzene-1,2-diamine
• CAS: 76153-06-5
• 化学式: C₇H₉BrN₂
• mdl: MFCD06411036
• 分子量: 201.066
• InChiKey: UOFSLKHZOPVGHG-UHFFFAOYSA-N

物化性质

• 熔点：
  63 °C
• 沸点：
  298.8±35.0 °C(Predicted)
• 密度：
  1.589±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 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：
  52
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2921590090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Name:	5-Bromo-3-methylbenzene-1 2-diamine Material Safety Data Sheet
Synonym:
CAS:	76153-06-5

Section 1 - Chemical Product MSDS Name:5-Bromo-3-methylbenzene-1 2-diamine Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
76153-06-5	5-Bromo-3-methylbenzene-1,2-diamine	97+%	unlisted

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

---

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.

---

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:

---

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.

---

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.

---

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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 76153-06-5: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Black
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 59 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: C7H9BrN2
Molecular Weight: 201.07

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, acid chlorides.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 76153-06-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Bromo-3-methylbenzene-1,2-diamine - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

---

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 22 Do not breathe dust.
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# 76153-06-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 76153-06-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 76153-06-5 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-溴-3-甲基苯-1,2-二胺 在 sodium amalgam 、 水 作用下， 生成 7 - 甲基-1H -苯并[D]咪唑
  参考文献：
  名称：

  Huebner; Schuepphaus, Chemische Berichte, 1884, vol. 17, p. 776

  摘要：

  DOI：
• 作为产物：
  描述：

  4'-溴-2'-甲基乙酰苯胺 在 镍 氢气 作用下， 生成 5-溴-3-甲基苯-1,2-二胺
  参考文献：
  名称：

  Gupta, G. D.; Gupta, Rakesh P.; Pujari, H. K., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1980, vol. 19, # 12, p. 1035 - 1037

  摘要：

  DOI：

文献信息

• [EN] USE OF BENZIMIDAZOLE-PROLINE DERIVATIVES<br/>[FR] UTILISATION DE DÉRIVÉS DE BENZIMIDAZOLE-PROLINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2015083094A1

  公开（公告）日：2015-06-11

  The present invention relates to compounds of the formula (I), wherein Ar1 and Ar2 are as described in the description and to their use as pharmaceuticals for the treatment of sundown syndrome. The invention also relates to the preparation of such compounds and of pharmaceutically acceptable salts thereof.

  本发明涉及式(I)的化合物，其中Ar1和Ar2如描述中所述，并且它们作为治疗日落综合征的药物的用途，该发明还涉及制备这种化合物及其药用盐的方法。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011050146A1

  公开（公告）日：2011-04-28

  Disclosed are compounds of Formula (I). Also disclosed are pharmaceutical compositions comprising the compounds, and methods for treating HCV invention by administration of the compounds.

  揭示了化合物的化学式（I）。还揭示了包含这些化合物的药物组合物，以及通过给药这些化合物来治疗HCV的方法。
• [EN] PYRAZOLOSPIROKETONE ACETYL-C0A CARBOXYLASE INHIBITORS<br/>[FR] INHIBITEURS DE LA PYRAZOLOSPIROCÉTONE ACÉTL-COA CARBOXYLASE
  申请人：PFIZER

  公开号：WO2009144554A1

  公开（公告）日：2009-12-03

  The invention provides compounds of Formula (1) or a pharmaceutically acceptable salt of said compound, wherein R1, R2, and R3 are as described herein; pharmaceutical compositions thereof; and the use thereof in treating diseases, conditions or disorders modulated by the inhibition of acetyl-CoA carboxylase enzyme(s) in an animal.

  本发明提供了式(1)的化合物或所述化合物的药用可接受盐，其中R1、R2和R3如本文所述；其药物组合物；以及用于治疗通过抑制动物中的乙酰辅酶A羧化酶酶活性来调节的疾病、病症或障碍的使用方法。
• The Nitration of 8-Methylquinoxalines in Mixed Acid
  作者：Wolfgang Marterer、Walter Prikoszovich、Jacques Wiss、Mahavir Prashad

  DOI：10.1021/op0340255

  日期：2003.5.1

  8-Methylquinoxalines are nitrated surprisingly efficiently at C-5 following a simple nitration protocol with mixed acid at 40−50 °C. The implications of halogen functionalisation at C-6 and modification of the mixed acid conditions on the relative rates of conversion and process safety are discussed. Competing side reactions for 6-halo-8-methylquinoxalines involve hydrolysis at C-6 and halogenation

  8-甲基喹喔啉在 40-50 °C 下通过简单的混合酸硝化方案在 C-5 处被有效地硝化。讨论了 C-6 卤素官能化和混合酸条件的修改对相对转化率和工艺安全性的影响。6-卤代-8-甲基喹喔啉的竞争副反应包括在 C-6 的水解和在 C-7 或 C-5 的卤化。
• [EN] BENZIMIDAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE
  申请人：PFIZER

  公开号：WO2021124155A1

  公开（公告）日：2021-06-24

  The invention relates to benzimidazoles of Formula (I) and pharmaceutically acceptable salts thereof, wherein R1 to R6 are as defined in the description; to their use in medicine; to compositions containing them; to processes for their preparation; and to intermediates used in such processes. The benzimidazoles of Formula (I) are ITK inhibitors and are therefore potentially useful in the treatment of a wide range of disorders including, atopic dermatitis.

  该发明涉及式（I）的苯并咪唑及其药用盐，其中R1至R6如描述中所定义；它们在医学上的应用；含有它们的组合物；它们的制备方法；以及在这些方法中使用的中间体。式（I）的苯并咪唑是ITK抑制剂，因此在治疗包括特应性皮炎在内的广泛疾病中有潜在用途。