1-溴-4,4,4-三氟丁烷 | 406-81-5

• 物质功能分类: 化学试剂 - 有机试剂 - 烷烃
• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 中文名称: 1-溴-4,4,4-三氟丁烷
• 中文别名: 4-溴-1,1,1-三氟丁烷
• 英文名称: 1-Bromo-4,4,4-trifluorobutane
• 英文别名: 4,4,4-trifluorobutyl bromide；4-bromo-1,1,1-trifluorobutane
• CAS: 406-81-5
• 化学式: C₄H₆BrF₃
• 分子量: 190.991
• InChiKey: DBCAQXHNJOFNGC-UHFFFAOYSA-N

物化性质

• 沸点：
  103 °C
• 密度：
  1.555
• 闪点：
  103-105°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 危险品运输编号：
  UN 1993
• 海关编码：
  2903799090
• 包装等级：
  II
• 储存条件：
  室温下，请密封保存。

SDS

Name:	1-Bromo-4 4 4-trifluorobutane 99% Material Safety Data Sheet
Synonym:	4,4,4-Trifluorobutyl bromid
CAS:	406-81-5

Section 1 - Chemical Product MSDS Name:1-Bromo-4 4 4-trifluorobutane 99% Material Safety Data Sheet
Synonym:4,4,4-Trifluorobutyl bromid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
406-81-5	1-Bromo-4,4,4-trifluorobutane	99%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
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# 406-81-5: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear to slight yellow
Odor: organohalide-like - characteristic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 103 - 105 deg C @ 760mmHg
Freezing/Melting Point: Not available.
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: 1.3817
Molecular Formula: C4H6BrF3
Molecular Weight: 190.99

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 406-81-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Bromo-4,4,4-trifluorobutane - 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 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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 406-81-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 406-81-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 406-81-5 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：

  1-溴-4,4,4-三氟丁烷 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 44.17h， 生成 methyl 7,7,7-trifluoroheptanoate
  参考文献：
  名称：

  WO2006/122200

  摘要：

  公开号：
• 作为产物：
  描述：

  4,4,4-三氟丁醇 在 硫酸 、 氢溴酸 作用下， 生成 1-溴-4,4,4-三氟丁烷
  参考文献：
  名称：

  什么时候三氟甲基比甲基更具亲脂性？脂族醇和三氟醇的分配系数和选定的化学位移。

  摘要：

  确定了12种三氟甲基化脂肪醇及其非氟化对应物的辛醇-水分配系数。后一个值是在建立适当的相关方程后，使用苯甲醇-水溶剂系统的测量值得出的。附带地，发现了经验方程，其允许在给定分子式和沸点的情况下估计未取代的醇的分配系数。仅当三氟甲基位于α-位时，三氟强烈增强亲脂性。对于β-和γ-（三氟甲基）醇而言，这种增强几乎无法测量，而δ-和ε-（三氟甲基）化合物比其母体化合物具有更大的亲水性。化学位移的比较表明，相对亲脂性的变化主要受三氟甲基对羟基酸碱性的诱导作用控制。提出了用于获得一些醇的新的合成方法。

  DOI：

  10.1002/jps.2600751016
• 作为试剂：
  描述：

  (S)-3-(6-hydroxybenzo[d]isoxazol-3-yl)-5-(methoxymethyl)oxazolidin-2-one 、 1-溴-4,4,4-三氟丁烷 在 1-溴-4,4,4-三氟丁烷 作用下， 以76的产率得到(5S)-5-(甲氧基甲基)-3-[6-(4,4,4-三氟丁氧基)-1,2-苯并恶唑-3-基]-1,3-恶唑烷-2-酮
  参考文献：
  名称：

  Journal of labelled compounds and radiopharmaceuticals 2018, 61, 252 - 262

  摘要：

  DOI：

文献信息

• 2,4-diamino pyrimidine compounds having anti-cell proliferative activity
  申请人：AstraZeneca AB

  公开号：US06593326B1

  公开（公告）日：2003-07-15

  A pyrimidine derivative of formula (I): wherein: R1 is an optional substituent as defined within; Rx is selected from halo, hydroxy, nitro, amino, cyano, mercapto, carboxy, sulphamoyl, formamido, ureido or carbamoyl or a group of formula (Ib): A—B—C— as defined within; Q1 and Q2 are independently selected from aryl, a 5- or 6-membered monocyclic moiety; and a 9- or 10-membered bicyclic heterocyclic moiety; and one or both of Q1 and Q2 bears on any available carbon atom one substituent of formula (Ia) as defined within; and Q1 and Q2 are optionally further substituted; or a pharmaceutically acceptable salt or in vivo hydrolysable ester thereof; are useful as anti-cancer agents; and processes for their manufacture and pharmaceutical compositions containing them are described.

  式（I）的嘧啶衍生物： 其中：R1是如定义的可选取代基；Rx选自卤素、羟基、硝基、氨基、氰基、巯基、羧基、磺胺基、甲酰胺基、脲基或氨基甲酰基或如定义的式（Ib）的基团：A—B—C—；Q1和Q2独立选自芳基、5-或6-成员单环基；和9-或10-成员双环杂环基；Q1和Q2中的一个或两个在任一可用碳原子上带有如定义的式（Ia）的取代基；Q1和Q2可进一步取代；或其药学上可接受的盐或体内水解酯；可用作抗癌剂；并描述了其制备方法和含有它们的药物组合物。
• Npy antagonists, preparation and uses
  申请人：Botez Iuliana

  公开号：US20090233910A1

  公开（公告）日：2009-09-17

  The present invention concerns novel compounds, their preparation and their uses, therapeutic uses in particular. More specifically it concerns derivative compounds having at least two aromatic cycles, their preparation and their uses, in particular in the area of human or animal health. These compounds have an affinity for the biological receptors of neuropeptide Y, NPY, present in the central and peripheral nervous systems. The compounds of the invention are preferably NPY antagonists, and more particularly antagonists of sub-type NPY Y1, and can therefore be used for the therapeutic or prophylactic treatment of any disorder involving NPY. The present invention also concerns pharmaceutical compositions containing said compounds, their preparation and their uses, as well as treatment methods using said compounds.

  本发明涉及新颖化合物，它们的制备和用途，特别是在治疗方面的用途。更具体地说，它涉及至少具有两个芳香环的衍生化合物，它们的制备和用途，特别是在人类或动物健康领域。这些化合物对存在于中枢和外周神经系统中的神经肽Y（NPY）的生物受体具有亲和力。本发明的化合物优选为NPY拮抗剂，更具体地说是NPY Y1亚型的拮抗剂，因此可用于治疗或预防涉及NPY的任何疾病。本发明还涉及含有所述化合物的药物组合物，其制备和用途，以及使用所述化合物的治疗方法。
• Chemo- and Regioselective Synthesis of Acyl-Cyclohexenes by a Tandem Acceptorless Dehydrogenation-[1,5]-Hydride Shift Cascade
  作者：Lewis B. Smith、Roly J. Armstrong、Daniel Matheau-Raven、Timothy J. Donohoe

  DOI：10.1021/jacs.9b12296

  日期：2020.2.5

  acceptorless dehydrogenation of the diol followed by a redox-neutral cascade process, which is independent of the iridium catalyst. Deuterium labeling studies established that the key step of this cascade involves a novel base-mediated [1,5]-hydride shift. The cyclohexenyl ketone products could readily be cleaved under mildly acidic conditions to access a range of valuable substituted cyclohexene derivatives

  描述了一种从五甲基苯乙酮和 1,5-二醇中获得取代的酰基环己烯的原子经济方法。该过程由铱 (I) 催化剂与庞大的富电子膦配体 (CataCXium A) 共同催化，该配体有利于无受体脱氢反应，而不是共轭还原成相应的环己烷。该反应产生水和氢气作为唯一的副产物，并且可以使用该方法以非常高的产率合成范围广泛的官能化酰基环己烯产物。进行了一系列对照实验，结果表明该过程是由二醇的无受体脱氢引发的，然后是氧化还原中性级联过程，该过程与铱催化剂无关。氘标记研究表明，该级联的关键步骤涉及一种新型碱介导的 [1,5]-氢化物转移。环己烯基酮产物在弱酸性条件下很容易裂解，以获得一系列有价值的取代环己烯衍生物。
• Platinum-Catalyzed Domino Reaction with Benziodoxole Reagents for Accessing Benzene-Alkynylated Indoles
  作者：Yifan Li、Jerome Waser

  DOI：10.1002/anie.201412321

  日期：2015.4.27

  platinum‐catalyzed cyclization/alkynylation domino process to selectively obtain C5‐ or C6‐functionalized indoles starting from easily available pyrroles. The work combines, for the first time, a platinum catalyst with ethynylbenziodoxole hypervalent iodine reagents in a domino process for the synthesis of polyfunctionalized arene rings and gives access to important building blocks for the synthesis of bioactive

  吲哚在天然产物，生物活性分子和有机材料中无处不在。因此，它们的合成或功能化是有机化学研究的重要领域。大多数工作着重于吡咯环的安装或改装。使用未取代的吡咯环访问苯环官能化的吲哚仍然更具挑战性。本文报道的是铂催化的环化/炔基多米诺骨牌工艺，从易于获得的吡咯开始，选择性地获得C5或C6功能化的吲哚。该工作首次在多米诺骨牌工艺中将铂催化剂与乙炔基苯并恶唑高价碘试剂结合在一起，以合成多官能化的芳烃环，并为生物活性化合物和有机材料的合成提供了重要的组成部分。
• GPR40 AGONISTS
  申请人：Kuo Gee-Hong

  公开号：US20080176912A1

  公开（公告）日：2008-07-24

  The invention is directed to compounds of Formula (I) useful as GPR40 agonists. Pharmaceutical compositions and methods of treating one or more conditions including, but not limited to, insulin resistance, hyperglycemia, obesity, diabetes such as NIDDM, and other disorders related to lipid metabolism, energy homeostasis, and complications thereof, using compounds of the invention are also described.

  这项发明涉及一种化合物，其化学式为（I），可用作GPR40激动剂。还描述了使用该发明的化合物治疗一个或多个病症的药物组合物和方法，包括但不限于胰岛素抵抗、高血糖、肥胖、糖尿病（如NIDDM）以及与脂质代谢、能量稳态和相关并发症有关的其他疾病。

表征谱图