3,5-二溴三氟甲苯 | 401-84-3

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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: 3,5-二溴三氟甲苯
• 中文别名: 1,3-二溴-5-(三氟甲基)苯；3,5-二溴苯氟仿
• 英文名称: 1,3-dibromo-5-(trifluoromethyl)benzene
• 英文别名: 3,5-dibromobenzotrifluoride
• CAS: 401-84-3
• 化学式: C₇H₃Br₂F₃
• mdl: MFCD00526219
• 分子量: 303.904
• InChiKey: OFNXSUANJLHGQN-UHFFFAOYSA-N

物化性质

• 熔点：
  47.4-48.0 °C
• 沸点：
  117-118 °C(Press: 38 Torr)
• 密度：
  1.956±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  12
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
1,3-Dibromo-5-(trifluoromethyl)benzene
Product Name:
Synonyms: 1,3-Dibromobenzotrifluoride

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
1,3-Dibromo-5-(trifluoromethyl)benzene
Ingredient name:
CAS number: 401-84-3

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

---

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3Br2F3
Molecular weight: 303.9

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,5-二溴三氟甲苯 在 copper(ll) sulfate pentahydrate 、 1,2-乙二硫醇 、 potassium hydroxide 作用下， 以 水 、 二甲基亚砜 为溶剂， 以52%的产率得到3-bromo-5-(trifluoromethyl)benzenethiol
  参考文献：
  名称：

  [EN] GLUCOSE-SENSITIVE ALBUMIN-BINDING DERIVATIVES
  [FR] DÉRIVÉS DE LIAISON À L'ALBUMINE SENSIBLES AU GLUCOSE

  摘要：

  这项发明涉及葡萄糖敏感的白蛋白结合二硼共轭物。更具体地，该发明提供了新颖的二硼化合物，特别是二硼酸酯或二硼醇化合物，可用作合成二硼共轭物的中间化合物。这些二硼化合物的特征是式(I)，即：R1-X-R2，其中“X”是单原子到多原子的连接物，而R1和R2，可以相同也可以不同，每个代表式(IIa)或(IIb)的基团。还描述了由一般式(I')表示的二硼共轭物，即：R1'-X'-R2'，其中R1'或R2'或X'中的任一部分携带与二硼化合物共价连接的药物。

  公开号：

  WO2019092125A1
• 作为产物：
  描述：

  3,5-二氨基三氟甲苯 在 氢溴酸 、 sodium nitrite 、 copper(I) bromide 作用下， 以 水 为溶剂， 反应 21.5h， 以90%的产率得到3,5-二溴三氟甲苯
  参考文献：
  名称：

  Asymmetric bromine–lithium exchange: on the importance of both the diamine ligand and the organolithium reagent

  摘要：

  对一系列具有手性前体的联苯进行了不对称溴-锂交换的研究。

  DOI：

  10.1039/c5cc06548h

文献信息

• [EN] 3, 4 - SUBSTITUTED PIPERIDINE DERIVATIVES AS RENIN INHIBITORS<br/>[FR] DÉRIVÉS DE PIPÉRIDINE 3,4-SUBSTITUÉE CONVENANT COMME INHIBITEURS DE LA RÉNINE
  申请人：MERCK FROSST CANADA LTD

  公开号：WO2009140769A1

  公开（公告）日：2009-11-26

  The present invention relates to 3,4-substituted piperidinyl - based renin inhibitor compounds bearing at 4-position lsoqumolone and having the Formula (I) : The invention further relates to pharmaceutical compositions containing said compounds, as well as their use in treating cardiovascular events and renal insufficiency.

  本发明涉及具有4-位lsoqumolone的3,4-取代哌啶基肾素抑制剂化合物，其化学式为（I）：该发明还涉及含有上述化合物的药物组合物，以及它们在治疗心血管事件和肾功能不全中的用途。
• [EN] PYRROLO SULFONAMIDE COMPOUNDS FOR MODULATION OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORGAMMA, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES<br/>[FR] COMPOSÉS PYRROLOSULFONAMIDES POUR LA MODULATION DE L'ACTIVITÉ DU RÉCEPTEUR ORPHELIN GAMMA APPARENTÉ AU RÉCEPTEUR NUCLÉAIRE ORPHELIN RAR (ROR-GAMMA, NR1F3) ET POUR LE TRAITEMENT DE MALADIES INFLAMMATOIRES CHRONIQUES ET AUTO-IMMUNES
  申请人：PHENEX PHARMACEUTICALS AG

  公开号：WO2012139775A1

  公开（公告）日：2012-10-18

  The invention provides modulators for the orphan nuclear receptor RORy and methods for treating RORy mediated diseases by administrating these novel RORy modulators to a human or a mammal in need thereof. Specifically, the present invention provides pyrrolo sulfonamide compounds of Formula (1) and the enantiomers, diastereomers, tautomers, solvates and pharmaceutically acceptable salts thereof.

  本发明提供了针对孤儿核受体RORγ的调节剂，以及通过向需要的人类或哺乳动物施用这些新型的RORγ调节剂来治疗RORγ介导的疾病的方法。具体而言，本发明提供了式(1)的吡咯磺酰胺化合物及其对映体、非对映体、互变异构体、溶剂化物和药用可接受的盐。
• 四齿环金属铂配合物磷光材料及有机发光元件
  申请人：浙江虹舞科技有限公司

  公开号：CN111662336B

  公开（公告）日：2023-02-14

  本发明提供了一种四齿环金属铂配合物磷光材料及有机发光元件。所述磷光材料的化学式如通式(1)所示：其中，R11至R36各自独立地代表氢原子或取代基，R11至R36中的两个或者多个可以相连形成稠环，所述稠环还可以与其他环稠合。本发明通过配体结构及其取代基的电性调节可对磷光材料的最高占有分子轨道和最低未占有分子轨道的轨道能级进行有效调控，磷光材料采用四齿配体，分子刚性强，可以有效减少由于分子振动所消耗的能量，减少非辐射衰减，磷光量子效率高；本发明所述的磷光材料化学结构中的母核采用基于氮原子链接且只含苯环和吡啶环的四齿配体，可提高发光材料的光稳定性。
• IRIDIUM (III) BASED PHOSPHORS BEARING PINCER CARBENE AND PYRAZOLYL CHELATES
  申请人：National Tsing Hua University

  公开号：US20160355534A1

  公开（公告）日：2016-12-08

  The present invention provides a class of iridium (III) based phosphors bearing both pincer carbene and pyrazolyl chelates. Differing from the conventional cyclometalated Ir(III) metal complexes, these novel phosphorescent Ir(III) metal complexes are synthesized from a class of pincer carbene chelate, a class of pyrazolyl-based chelate and an iridium metal source complex. Because the phosphorescent Ir(III) metal complex proposed by the present invention includes multiple strong bonding interactions (Ir—C bond), the non-radiative decay from the higher lying triplet excited state can be effectively suppressed. Thus, this novel phosphorescent Ir(III) metal complex is able to emit a range of visible light (particularly the blue light) with high color purity and high efficiency as neat sample. Moreover, this novel phosphorescent Ir(III) metal complex is also adapted as the guest emitter in the light emitting layer (EML) for the traditional doped OLED architecture.

  本发明提供一类含有钳式卡宾和吡唑基螯合的铱(III)基发光材料。与传统的环金属化铱(III)金属配合物不同，这些新颖的磷光铱(III)金属配合物是由一类钳式卡宾螯合、一类基于吡唑基的螯合以及一个铱金属源配合物合成的。因为本发明提出的磷光铱(III)金属配合物包括多个强键合作用（铱-碳键），可以从更高能的三重激发态有效抑制非辐射衰减。因此，这种新颖的磷光铱(III)金属配合物能够以高色纯度和高效率作为纯净样品发射一系列可见光（特别是蓝光）。此外，这种新颖的磷光铱(III)金属配合物也适用于作为传统掺杂OLED结构中发光层(EML)的客体发射器。
• 2-Aminomethylene-5-sulfonylthiazole Inhibitors of Lysyl Oxidase (LOX) and LOXL2 Show Significant Efficacy in Delaying Tumor Growth
  作者：Deborah A. Smithen、Leo M. H. Leung、Mairi Challinor、Rae Lawrence、HaoRan Tang、Dan Niculescu-Duvaz、Simon P. Pearce、Robert Mcleary、Filipa Lopes、Mohammed Aljarah、Michael Brown、Louise Johnson、Graeme Thomson、Richard Marais、Caroline Springer

  DOI：10.1021/acs.jmedchem.9b01112

  日期：2020.3.12

  The lysyl oxidase (LOX) family of extracellular proteins plays a vital role in catalyzing the formation of cross-links in fibrillar elastin and collagens leading to extracellular matrix (ECM) stabilization. These enzymes have also been implicated in tumor progression and metastatic disease and have thus become an attractive therapeutic target for many types of invasive cancers. Following our recently

  细胞外蛋白的赖氨酰氧化酶（LOX）家族在催化原纤维弹性蛋白和胶原蛋白的交联形成中起着至关重要的作用，从而导致细胞外基质（ECM）稳定。这些酶也与肿瘤进展和转移性疾病有关，因此已经成为许多类型的浸润性癌症的有吸引力的治疗靶标。继我们最近发表的发现氨基亚甲基噻吩（AMT）作为有效的口服生物利用LOX / LOXL2抑制剂的工作之后，我们在此报告了一系列双重LOX / LOXL2抑制剂以及一系列LOXL2选择性抑制剂的发现，氨基亚甲基噻唑（AMTz）支架。噻唑核心的掺入通过不可逆的抑制结合模式导致对LOXL2抑制的效力提高。SAR研究使得发现预测性3DQSAR模型成为可能。领先的AMTz抑制剂在自发性乳腺癌基因工程小鼠模型中显示出改善的药代动力学特性和出色的抗肿瘤功效，并显着降低了肿瘤的生长。