尼麦角林杂质D | 131805-94-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 尼麦角林杂质D
• 中文别名: 2-溴-1-[3,5-二(三氟甲基)苯基]-1-乙酮；2-溴-1-3,5-二(三氟甲基)苯基乙酮；3',5'-双(三氟甲基)-2-溴苯乙酮；ALPHA溴代3,5-二三氟甲基苯乙酮；3`,5`-双(三氟甲基)-2-溴苯乙酮
• 英文名称: 2-bromo-1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one
• 英文别名: 1-(3,5-bis(trifluoromethyl)phenyl)-2-bromoethanone；1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one；1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethanone
• CAS: 131805-94-2
• 化学式: C₁₀H₅BrF₆O
• mdl: MFCD00792434
• 分子量: 335.044
• InChiKey: ZEKBFXJTIAEUOF-UHFFFAOYSA-N

物化性质

• 熔点：
  44-46
• 沸点：
  211.6±35.0 °C(Predicted)
• 密度：
  1.665±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R34
• 危险品运输编号：
  UN 1760
• 危险类别：
  IRRITANT
• 安全说明：
  S26,S36/37/39,S45
• 包装等级：
  II
• 危险性防范说明：
  P501,P260,P270,P264,P280,P303+P361+P353,P301+P330+P331,P363,P301+P312+P330,P304+P340+P310,P305+P351+P338+P310,P405
• 危险性描述：
  H302,H314
• 储存条件：
  应存于室温、避光且在惰性气体保护下。

SDS

Name:	2-Bromo-1-[3 5-di(trifluoromethyl)phenyl]ethan-1-one 95+% Material Safety Data Sheet
Synonym:	3,5-Bis(triflluoromethyl)phenacylbromid
CAS:	131805-94-2

Section 1 - Chemical Product MSDS Name:2-Bromo-1-[3 5-di(trifluoromethyl)phenyl]ethan-1-one 95+% Material Safety Data Sheet
Synonym:3,5-Bis(triflluoromethyl)phenacylbromid

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
131805-94-2	2-Bromo-1-[3,5-di(trifluoromethyl)phen	95+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

---

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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

---

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 foam, dry chemical, or carbon dioxide.

---

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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

---

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# 131805-94-2: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 44 - 46 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: C10H5BrF6O
Molecular Weight: 335

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide, bromine, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 131805-94-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one - 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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
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.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 131805-94-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 131805-94-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 131805-94-2 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：

  尼麦角林杂质D 在 溶剂黄146 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 1.25h， 生成 [[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiourea
  参考文献：
  名称：

  Hybrids of ravuconazole: Synthesis and biological evaluation

  摘要：

  In continuation of our work on antimicrobial agents, a number of hybrid molecules 4a-y containing thiazole and triazole pharmacophores were designed and synthesized. The structure of the compounds was established by IR, NMR, MS and CHN analysis. All the synthesized compounds were tested for qualitative (Zone of inhibition) and quantitative (MIC) antimicrobial activities against four pathogenic bacteria Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and two pathogenic fungi Candida albicans and Aspergillus niger. Of all the synthesized compounds screened, most of them show potent antimicrobial activity against Gram positive and Gram negative bacteria as well as the fungi species. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.05.010
• 作为产物：
  描述：

  1-(溴乙炔基)-3,5-双(三氟甲基)苯 在 水 、 silver fluoride 、 三氟乙酸 作用下， 反应 6.0h， 以78%的产率得到尼麦角林杂质D
  参考文献：
  名称：

  AgF/TFA-promoted highly efficient synthesis of α-haloketones from haloalkynes

  摘要：

  A AgF/TFA-promoted highly efficient synthesis of a wide range of alpha-haloketones from haloalkynes is described. The reactions are conducted under convenient conditions and provide products in moderate to excellent yields, with broad substrate scope, including a variety of aromatic chloroalkynes and bromoalkynes. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.01.027

文献信息

• DERIVATIVES OF N-ACYL-N'-PHENYLPIPERAZINE USEFUL (INTER ALIA) FOR THE PROPHYLAXIS OR TREATMENT OF DIABETES
  申请人：Kasai Shizuo

  公开号：US20120071489A1

  公开（公告）日：2012-03-22

  The present invention relates to a compound represented by the formula wherein each symbol is as defined in the present specification, which has a superior RBP4-lowering action and is useful as a pharmaceutical composition for the prophylaxis or treatment of a disease or condition mediated by an increase in RBP4.

  本发明涉及一种化合物，其化学式如下所示，其中每个符号如本说明书中所定义，该化合物具有优越的降低RBP4作用，并且可用作预防或治疗由RBP4增加介导的疾病或病况的药物组合物。
• Indolizine–Squaraines: NIR Fluorescent Materials with Molecularly Engineered Stokes Shifts
  作者：Louis E. McNamara、Tana A. Rill、Aron J. Huckaba、Vigneshraja Ganeshraj、Jacqueline Gayton、Rachael A. Nelson、Emily Anne Sharpe、Amala Dass、Nathan I. Hammer、Jared H. Delcamp

  DOI：10.1002/chem.201702209

  日期：2017.9.12

  near infrared emissive materials with high quantum yields is an important challenge. Several classes of squaraine dyes have demonstrated high quantum yields, but require significantly red-shifted absorptions to access the NIR window. Additionally, squaraine dyes have typically shown narrow Stokes shifts, which limits their use in living biological imaging applications due to dye emission interference

  具有高量子产率的深红色和近红外发射材料的开发是一个重要的挑战。几类方酸菁染料已显示出高量子产率，但需要显着红移吸收才能进入NIR窗口。此外，方酸染料通常显示出狭窄的斯托克斯位移，这由于染料发射干扰光源而限制了它们在活体生物成像应用中的使用。通过结合吲哚并嗪杂环，我们合成了新颖的吲哚并嗪方酸染料，其斯托克斯位移增加（高达> 0.119 eV，增加了> 50 nm），并且比二氢吲哚方酸基准更高（N吸收最大726 nm和659 nm吸收最大）。 ）。这些材料显示出显着增强的水溶性，对于不含水溶性取代基的方酸染料而言，这是独一无二的。进行了吸收，电化学，计算和荧光研究，观察到异常的荧光量子产率高达12％，发射曲线延伸超过850 nm。
• Insecticidal Benzenedicarboxamide Derivative
  申请人：Wada Katsuaki

  公开号：US20110184188A1

  公开（公告）日：2011-07-28

  The present invention relates to a novel benzenedicarboxamide derivative and the use thereof as an insecticide having the formula (I) wherein the chemical groups W 1 to W 9 , and R 1 to R 3 are as defined here-in.

  本发明涉及一种新型苯二甲酰胺衍生物及其作为杀虫剂的用途，其化学式为(I)，其中化学基团W1至W9，以及R1至R3如本文所定义。
• An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases
  作者：László Petri、Attila Egyed、Dávid Bajusz、Tímea Imre、Anasztázia Hetényi、Tamás Martinek、Péter Ábrányi-Balogh、György M. Keserű

  DOI：10.1016/j.ejmech.2020.112836

  日期：2020.12

  diverse covalent warheads. Our library represents a unique opportunity for the efficient integration of warhead-optimization and target-validation into the covalent drug development process. Screening this probe kit against multiple kinases could experimentally characterize the accessibility and reactivity of the targeted cysteines and helped to identify suitable warheads for designed covalent inhibitors

  靶向共价抑制剂代表一种可行的策略来阻断涉及不同疾病病理的蛋白激酶。尽管已发布了许多用于识别可药物化半胱氨酸的计算方案，但实验方法在绘制这些残基的反应性和可及性方面受到限制。在这里，我们提出了一种基于配体的方法，该方法使用具有相同支架但配备有多种共价战斗部的片段大小分子的工具箱。我们的图书馆为将战斗部优化和目标确认有效地整合到共价药物开发过程中提供了独特的机会。针对多种激酶筛选该探针试剂盒可通过实验表征目标半胱氨酸的可及性和反应性，并有助于为设计的共价抑制剂确定合适的战斗部。回顾性地在Janus激酶3（JAK3）上证实了这种方法的有效性。此外，代表了前瞻性验证，我们确定了母体胚胎亮氨酸拉链激酶（MELK）为可处理的共价靶标。共价标记和MELK的生化抑制将建议MELK抑制剂计划的替代共价策略。
• Enantioselective synthesis of 2,3-disubstituted trans-2,3-dihydrobenzofurans using a Brønsted base/thiourea bifunctional catalyst
  作者：Diego-Javier Barrios Antúnez、Mark D. Greenhalgh、Charlene Fallan、Alexandra M. Z. Slawin、Andrew D. Smith

  DOI：10.1039/c6ob01326k

  日期：——

  The diastereo- and enantioselective synthesis of 2,3-disubstituted trans-2,3-dihydrobenzofuran derivatives (15 examples, up to 96 : 4 dr, 95 : 5 er) via intramolecular Michael addition has been developed using keto–enone substrates and a bifunctional tertiary amine–thiourea catalyst. This methodology was extended to include non-activated ketone pro-nucleophiles for the synthesis of 2,3-disubstituted

  2,3-二取代的反式-2,3-二氢苯并呋喃衍生物（15个例子，高达96：4 dr，95：5 er）通过分子内迈克尔加成的非对映选择性和对映选择性合成已经使用酮-烯酮底物和双功能叔胺-硫脲催化剂。该方法扩展到包括用于合成 2,3-二取代茚满和 3,4-二取代四氢呋喃衍生物的非活化酮亲核试剂。