2-羟基-2-甲基-1-[4-(叔丁基)苯基]-1-丙酮 - CAS号 400-54-4

物化性质

沸点：

125 °C
密度：

1.22 g/cm3
闪点：

28 °C
稳定性/保质期：

在常温常压下保持稳定，应避免与不相容材料及火源接触。

计算性质

辛醇/水分配系数(LogP)：

1.4
重原子数：

11
可旋转键数：

3
环数：

0.0
sp3杂化的碳原子比例：

0.67
拓扑面积：

34.1
氢给体数：

0
氢受体数：

5

安全信息

危险品标志：

Xi
安全说明：

S16
危险类别码：

R10
海关编码：

2914700090
WGK Germany：

3
储存条件：

密封储存，应存放在阴凉、干燥的库房中，并远离火源和易燃易爆区域。

SDS

SDS：2a2cf64bd3dceae57a6fb020a39199c9

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Name:	1 1 1-Trifluoro-2 4-Hexanedione Material Safety Data Sheet
Synonym:	None
CAS:	400-54-4

Section 1 - Chemical Product MSDS Name:1 1 1-Trifluoro-2 4-Hexanedione Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
400-54-4	2,4-Hexanedione, 1,1,1-Trifluoro-	ca 100	206-924-2

Hazard Symbols: None Listed.
Risk Phrases: 10

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Flammable.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Ingestion of large amounts may cause CNS depression.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation.
May cause burning sensation in the chest.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.

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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
Handling:
Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame.
Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Flammables-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# 400-54-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 125 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 28 deg C ( 82.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H7F3O2
Molecular Weight: 168.12

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, fluoride fumes.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 400-54-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4-Hexanedione, 1,1,1-Trifluoro- - 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: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: III
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.3
UN Number: 1993
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
R 10 Flammable.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 28A After contact with skin, wash immediately with
plenty of water.
S 33 Take precautionary measures against static
discharges.
S 37 Wear suitable gloves.
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# 400-54-4: No information available.
Canada
CAS# 400-54-4 is listed on Canada's NDSL List.
CAS# 400-54-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 400-54-4 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

2-羟基-2-甲基-1-[4-(叔丁基)苯基]-1-丙酮在对甲苯磺酰叠氮、三乙胺作用下，以水、乙腈为溶剂，反应 5.5h，生成 1-重氮-2-丁酮

参考文献：

名称：

从1,6-炔烃和重氮酮通过金和铑催化到环戊烯的连续路线

摘要：

这项工作报告了通过两个新的反应序列，从1,6-炔烃和芳基重氮酮构建环戊烯核，这两个反应序列涉及最初的金催化的1,6-炔烃与重氮物质的环化反应，然后铑催化的所得3的骨架重排。 -cyclopropyl-2-en-1个。在大多数情况下，铑催化的反应提供了环戊烯衍生物，而几种正烷基或邻位取代的苯基酮则提供了七元的氧杂环。一个合理的机制为这两种截然不同的产品提供了理论依据。

DOI：

10.1002/adsc.201600980
作为产物：

描述：

三氟乙酸乙酯、丁酮在 potassium tert-butylate 、氯化铵作用下，以四氢呋喃、乙醚、水为溶剂，反应 0.75h，生成 2-羟基-2-甲基-1-[4-(叔丁基)苯基]-1-丙酮

参考文献：

名称：

Synthesis and characterization of the titanium complexes bearing two regioisomeric trifluoromethyl-containing enaminoketonato ligands and their behavior in ethylene polymerization

摘要：

一系列含有两个位异构的三氟甲基取代烯胺酮配体的新型钛配合物（3a-h和6a-h），[PhNCRCHC(CF3)O]2TiCl2（3a，R = Me；3b，R = n-C5H11；3c，R = i-Pr；3d，R = Cy；3e，R = t-Bu；3f，R = CHCHPh；3g，R = Et；3h，R = n-C11H23）和[PhNC(CF3)CHC(R)O]2TiCl2（6a，R = Ph；6b，R = n-C5H11；6c，R = i-Pr；6d，R = Cy；6e，R = t-Bu；6f，R = CHCHPh；6g，R = CHPh2；6h，R = CF3）已被合成并表征。X射线晶体结构分析表明，配合物3c-e和6c-d在钛中心周围均采取扭曲的八面体几何构型。配合物3c、3d和6c在钛中心周围显示出两个氯原子的顺式构型，而配合物6d显示出两个氯原子的反式构型。特别是，通过NMR和X射线分析在溶液和固态中都确定了配合物3e的构型异构体（顺式和反式）。以改性甲基铝氧烷为共催化剂，所有配合物均对乙烯聚合活性良好，并生成高分子量聚合物。随着β-烯胺酮配体中亚胺基和三氟甲基相对位置的变化，催化剂的聚合行为发生了显著变化。观察到，直接连接到配体中羰基上的取代基对于催化活性和所生成聚合物的性质起着重要作用。

DOI：

10.1039/b906854f

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文献信息

[EN] 1-ARYL-4-SUBSTITUTED PIPERAZINES DERIVATIVES FOR USE AS CCR1 ANTAGONISTS FOR THE TREATMENT OF INFLAMMATION AND IMMUNE DISORDERS<br/>[FR] DERIVES DE PIPERAZINES 1-ARYL-4-SUSBTITUES UTILISES EN TANT QU'ANTAGONISTES DU CCR1 DANS LE TRAITEMENT DE L'INFLAMMATION ET DES TROUBLES IMMUNITAIRES

申请人：CHEMOCENTRYX INC

公开号：WO2003105853A1

公开（公告）日：2003-12-24

Compounds are provided that act as potent antagonists of the CCR1 receptor, and which have been further confirmed in animal testing for inflammation, one of the hallmark disease states for CCR1. The compounds are generally aryl piperazine derivatives and are useful in pharmaceutical compositions, methods for the treatment of CCR1-mediated diseases, and as controls in assays for the identification of competitive CCR1 antagonists.

提供了作为CCR1受体强效拮抗剂的化合物，并且已经在动物炎症测试中进一步确认，炎症是CCR1的典型疾病状态之一。这些化合物通常是芳基哌嗪衍生物，在制药组合物、治疗CCR1介导疾病的方法以及用于鉴定竞争性CCR1拮抗剂的检测中具有用途。
[EN] ANTIVIRAL COMPOUNDS<br/>[FR] COMPOSÉS ANTIVIRAUX

申请人：PHARMARESOURCES SHANGHAI CO LTD

公开号：WO2013006792A1

公开（公告）日：2013-01-10

The present invention relates to a compound of formula: (I) or a pharmaceutically acceptable salt thereof, wherein the symbols are as defined in the specification; a pharmaceutical composition comprising the same, a method for treating or preventing a viral infection such as HIV using the same.

本发明涉及一种化合物，其化学式为：(I)或其药学上可接受的盐，其中符号如规范中定义；包括相同化合物的药物组合物，以及使用该化合物治疗或预防病毒感染，如HIV的方法。
[EN] THIAZOLOPYRIMIDINONES AS MODULATORS OF NMDA RECEPTOR ACTIVITY<br/>[FR] THIAZOLOPYRIMIDINONES EN TANT QUE MODULATEURS DE L'ACTIVITÉ DU RÉCEPTEUR NMDA

申请人：HOFFMANN LA ROCHE

公开号：WO2015052226A1

公开（公告）日：2015-04-16

The present invention relates to certain thiazolopyrimidinone compounds for use in modulating NMDA receptor activity, pharmaceutical compositions comprising such compounds and methods of treating neurological and psychiatric conditions.

本发明涉及某些噻唑吡咯嘧啶酮化合物，用于调节NMDA受体活性，包括这些化合物的药物组合物以及治疗神经和精神疾病的方法。
Substituted piperazines

申请人：ChemoCentryx, Inc.

公开号：US20040162282A1

公开（公告）日：2004-08-19

Compounds are provided that act as potent antagonists of the CCR1 receptor, and which have been further confirmed in animal testing for inflammation, one of the hallmark disease states for CCR1. The compounds are generally aryl piperazine derivatives and are useful in pharmaceutical compositions, methods for the treatment of CCR1-mediated diseases, and as controls in assays for the identification of competitive CCR1 antagonists.

提供了作为CCR1受体强效拮抗剂的化合物，并且这些化合物在动物炎症测试中进一步得到确认，炎症是CCR1的典型疾病状态之一。这些化合物通常是芳基哌嗪衍生物，在制药组合物、治疗CCR1介导疾病的方法以及用作竞争性CCR1拮抗剂鉴定的检测中是有用的。
Process for production of biphenyltetracarboxylic acid tetraesters

申请人：UBE INDUSTRIES, LTD.

公开号：US20040039222A1

公开（公告）日：2004-02-26

A production process, especially a continuous production process, for a biphenyltetracarboxylic acid tetraester characterized by carrying out, in parallel, a step of preliminarily mixing a phthalic acid diester and a palladium compound-containing catalyst to prepare a starting mixture, a step of continuously or intermittently supplying the starting mixture to a reactor, a step of conducting oxidative dimerization reaction of the phthalic acid diester in a temperature range of from 140° C. and lower than 250° C. while supplying molecular oxygen to the reactor to form a reaction mixture in the reactor, and a step of continuously or intermittently removing a portion of the reaction mixture from the reactor. Preferably, the palladium compound-containing catalyst in the starting mixture is dissolved in the phthalic acid diester, the palladium compound-containing catalyst comprises a palladium compound, a bidentate ligand and a copper compound, the reactor consists of a plurality of serially connected reactors and a carboxylic acid is also continuously or intermittently supplied to the reactor.

一种生产过程，特别是用于制备二苯四羧酸四酯的连续生产过程，其特征在于并行进行以下步骤：预先混合邻苯二甲酸二酯和含钯化合物催化剂以制备起始混合物的步骤；连续或间歇地将起始混合物供给反应器的步骤；在向反应器供给分子氧以在温度范围从140°C至低于250°C内进行邻苯二甲酸二酯的氧化二聚反应以在反应器中形成反应混合物的步骤；以及连续或间歇地从反应器中移除部分反应混合物的步骤。优选，起始混合物中的含钯化合物催化剂溶解在邻苯二甲酸二酯中，含钯化合物催化剂包括钯化合物、双齿配体和铜化合物，反应器由多个串联的反应器组成，并且还连续或间歇地向反应器供给羧酸。

2-羟基-2-甲基-1-[4-(叔丁基)苯基]-1-丙酮 | 400-54-4

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

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