2-溴-4,5-二氯咪唑 | 16076-27-0

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-溴-4,5-二氯咪唑
• 中文别名: 2-溴-4,5-二氯-1H-咪唑
• 英文名称: 2-bromo-4,5-dichloro-1H-imidazole
• 英文别名: 2-bromo-4,5-dichloroimidazole；2-Brom-4,5-dichlorimidazol
• CAS: 16076-27-0
• 化学式: C₃HBrCl₂N₂
• mdl: MFCD00067894
• 分子量: 215.864
• InChiKey: SULQOTGFPPFUMG-UHFFFAOYSA-N

物化性质

• 熔点：
  223 °C (dec.) (lit.)
• 沸点：
  350.8±45.0 °C(Predicted)
• 密度：
  2.135±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22,R36/37/38
• 危险品运输编号：
  UN 2811 6.1 / PGIII
• WGK Germany：
  3
• RTECS号：
  NI3517500
• 海关编码：
  2933290090
• 安全说明：
  S26,S36,S36/37/39
• 危险标志：
  GHS06
• 危险性描述：
  H301,H315,H319,H335
• 危险性防范说明：
  P305 + P351 + P338

SDS

Name:	2-Bromo-4 5-dichloro-1h-imidazole 97% Material Safety Data Sheet
Synonym:
CAS:	16076-27-0

Section 1 - Chemical Product MSDS Name:2-Bromo-4 5-dichloro-1h-imidazole 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16076-27-0	2-Bromo-4,5-dichloro-1H-imidazole	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:
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# 16076-27-0: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 215 - 216 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: C3HBrCl2N2
Molecular Weight: 216

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids, oxidizing agents, reducing agents, acid chlorides, bases.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 16076-27-0: NI3517500 LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-4,5-dichloro-1H-imidazole - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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 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

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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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 16076-27-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16076-27-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16076-27-0 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

制备方法与用途

用途：用作药物中间体

反应信息

• 作为反应物：
  描述：

  2-溴-4,5-二氯咪唑 生成 2,4,5-三氯咪唑
  参考文献：
  名称：

  TOMIOKA, XIROKI;XIRATA, NAONORI

  摘要：

  DOI：
• 作为产物：
  描述：

  4,5-二氯咪唑 在 溴 、 potassium hydrogencarbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以22%的产率得到2-溴-4,5-二氯咪唑
  参考文献：
  名称：

  FLEXIBLE PIEZOELECTRIC AND FERROELECTRIC HALOIMIDAZOLE CRYSTALS

  摘要：

  本文提供了代替的卤代咪唑晶体，所述代替的卤代咪唑晶体包括一种代替的卤代咪唑化合物，其中取代基被选自氢、烷基和卤素的群体。代替的卤代咪唑晶体还可以包括第二代替的卤代咪唑。代替的卤代咪唑晶体可以是压电的、铁电的、柔性的或任何组合。本文还提供了制备代替卤代咪唑晶体的方法。

  公开号：

  US20190127331A1

文献信息

• [EN] QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS<br/>[FR] COMPOSÉS QUINUCLIDINE EN TANT QUE LIGANDS DU RÉCEPTEUR NICOTINIQUE ALPHA-7 DE L'ACÉTYLCHOLINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016073407A1

  公开（公告）日：2016-05-12

  There are disclosed a series of quinuclidines having the Formula (I). which bind to the nicotinic α7 receptor and may be useful for the treatment of disorders of the central nervous system.

  揭示了一系列具有化学式（I）的喹诺啉类化合物，它们与尼古丁型α7受体结合，可能对中枢神经系统疾病的治疗有用。
• Vanilloid receptor ligands and their use in treatments
  申请人：Gore Keshav Vijay

  公开号：US20060084640A1

  公开（公告）日：2006-04-20

  Therapeutic benzimidazoles and compositions containing them, for the treatment of acute, inflammatory and neuropathic pain, dental pain, general headache, migraine, cluster headache, mixed-vascular and non-vascular syndromes, tension headache, general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, inflammatory pain and associated hyperalgesia and allodynia, neuropathic pain and associated hyperalgesia and allodynia, diabetic neuropathy pain, causalgia, sympathetically maintained pain, deafferentation syndromes, asthma, epithelial tissue damage or dysfunction, herpes simplex, disturbances of visceral motility at respiratory, genitourinary, gastrointestinal or vascular regions, wounds, burns, allergic skin reactions, pruritus, vitiligo, general gastrointestinal disorders, gastric ulceration, duodenal ulcers, diarrhea, gastric lesions induced by necrotising agents, hair growth, vasomotor or allergic rhinitis, bronchial disorders or bladder disorders.

  治疗性苯并咪唑及含有它们的组合物，用于治疗急性、炎症性和神经痛、牙痛、普通头痛、偏头痛、集群头痛、混合血管和非血管综合征、紧张性头痛、一般炎症、关节炎、风湿性疾病、骨关节炎、炎症性肠道疾病、炎症性眼部疾病、炎症性或不稳定的膀胱疾病、牛皮癣、带有炎症成分的皮肤疾病、慢性炎症症状、炎症性疼痛及相关的过敏性疼痛和触痛、神经痛及相关的过敏性疼痛和触痛、糖尿病性神经病痛、烧灼性疼痛、交感神经维持性疼痛、去神经症候群、哮喘、上皮组织损伤或功能障碍、单纯疱疹、呼吸、泌尿、消化或血管区域内脏运动障碍、伤口、烧伤、过敏性皮肤反应、瘙痒、白癜风、一般胃肠道疾病、胃溃疡、十二指肠溃疡、腹泻、由坏死性剂引起的胃病变、毛发生长、血管运动性或过敏性鼻炎、支气管疾病或膀胱疾病。
• Site-Selective Thiolation of (Multi)halogenated Heteroarenes
  作者：Frederik Sandfort、Tobias Knecht、Tobias Pinkert、Constantin G. Daniliuc、Frank Glorius

  DOI：10.1021/jacs.0c01630

  日期：2020.4.15

  complementing established methodologies such as nucleophilic aromatic substitution or palladium-catalyzed coupling reactions. Experimental and computational studies suggest a radical chain mechanism with the key step being a homolytic aromatic substitution of the heteroaryl halide by an electrophilic thiyl radical, highlighting an underdeveloped reactivity mode of these radicals.

  报告了各种药物相关的富电子杂芳烃与硫醇的位点选择性硫醇化的一般和简单策略。这种温和而可靠的光催化协议能够在（多）卤化底物的最富电子位置进行 CS 耦合，补充已建立的方法，如亲核芳香取代或钯催化的耦合反应。实验和计算研究表明了一种自由基链机制，其关键步骤是杂芳基卤化物被亲电硫基自由基的均裂芳族取代，突出了这些自由基的不发达反应模式。
• [EN] INHIBITORS OF HISTONE DEACETYLASE USEFUL FOR THE TREATMENT OR PREVENTION OF HIV INFECTION<br/>[FR] INHIBITEURS D'HISTONE DÉSACÉTYLASE UTILES POUR LE TRAITEMENT OU LA PRÉVENTION D'UNE INFECTION PAR LE VIH
  申请人：MERCK SHARP & DOHME

  公开号：WO2020028150A1

  公开（公告）日：2020-02-06

  The present invention relates to Compounds of Formula (I): Formula (I) and pharmaceutically acceptable salts or prodrug thereof, wherein R1, R2, R3, Ra, Rb, A and B are as defined herein. The present invention also relates to compositions comprising at least one compound of Formula (I), and methods of using the compounds of Formula (I) for treating or preventing HIV infection in a subject.

  本发明涉及公式（I）的化合物：公式（I）及其药学上可接受的盐或前药，其中R1、R2、R3、Ra、Rb、A和B如本文所定义。本发明还涉及包含至少一种公式（I）化合物的组合物，以及使用公式（I）化合物治疗或预防受试者的HIV感染的方法。
• [EN] TRISUBSTITUTEDSILYLMETHYLHETEROARYLOXYQUINOLINES AND ANALOGUES<br/>[FR] SILYLMÉTHYLHÉTÉROARYLOXYQUINOLÉINES TRISUBSTITUÉS ET ANALOGUES
  申请人：BAYER AG

  公开号：WO2019122319A1

  公开（公告）日：2019-06-27

  The present disclosure relates to fungicidal active compounds, more specifically to trisubstitutedsilylmethylheteroaryloxyquinolines and analogues thereof, processes and, intermediates for their preparation and use thereof as fungicidal active compound, particularly in the form of fungicide compositions. The present disclosure also relates to methods for the control of phytopathogenic fungi of plants using these compounds or compositions comprising thereof.

  本公开涉及杀真菌活性化合物，更具体地涉及三取代硅烷基杂芳氧基喹啉和其类似物，以及它们的制备过程和中间体，并将其用作杀真菌活性化合物，特别是以杀菌剂组合物的形式。本公开还涉及使用这些化合物或包含其的组合物控制植物病原真菌的方法。