1,1,1-三氟-5-甲基-2,4-己二酮 - CAS号 30984-28-2

物化性质

沸点：

61 °C (48 mmHg)
密度：

1.2171 (estimate)
闪点：

33 °C
稳定性/保质期：

遵照规定使用和储存，则不会分解。

计算性质

辛醇/水分配系数(LogP)：

2
重原子数：

12
可旋转键数：

3
环数：

0.0
sp3杂化的碳原子比例：

0.71
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：

F,Xi,C
危险品运输编号：

UN 1993
海关编码：

2914700090
储存条件：

存放于阴凉干燥处。

SDS

SDS：3685d1f664883a0c5564d35f6cad2ab2

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Name:	1 1 1-Trifluoro-5-Methyl-2 4-Hexanedione Material Safety Data Sheet
Synonym:	None
CAS:	30984-28-2

Section 1 - Chemical Product MSDS Name:1 1 1-Trifluoro-5-Methyl-2 4-Hexanedione Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
30984-28-2	2,4-Hexanedione, 1,1,1-Trifluoro-5-Met	ca 100	250-415-8

Hazard Symbols: C
Risk Phrases: 10 25 34

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Flammable. Toxic if swallowed. Causes burns.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause irritation and dermatitis. May cause cyanosis of the extremities. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. Ingestion of large amounts may cause CNS depression. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation. May cause systemic effects.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. 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. Do not ingest or inhale. Use with adequate ventilation. Discard contaminated shoes. 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 cool, dry place. Keep container closed when not in use. 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# 30984-28-2: 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 minimize contact with skin.
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: 61 deg C @ 48.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 33 deg C ( 91.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H9F3O2
Molecular Weight: 182.14

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:
Strong bases, strong 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# 30984-28-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4-Hexanedione, 1,1,1-Trifluoro-5-Methyl- - 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, TOXIC, CORROSIVE, N.O.S.*
Hazard Class: 3 (6.1)
UN Number: 3286
Packing Group: II
IMO
Shipping Name: FLAMMABLE LIQUID, TOXIC, CORROSIVE, N.O.S.
Hazard Class: 3.2 (6.1)
UN Number: 3286
Packing Group: II
RID/ADR
Shipping Name: FLAMMABLE LIQUID, TOXIC, CORROSIVE, N.O.S.
Hazard Class: 3
UN Number: 3286
Packing group: II

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 10 Flammable.
R 25 Toxic if swallowed.
R 34 Causes burns.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 28 After contact with skin, wash immediately
with...
S 33 Take precautionary measures against static
discharges.
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# 30984-28-2: No information available.
Canada
CAS# 30984-28-2 is listed on Canada's NDSL List.
CAS# 30984-28-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 30984-28-2 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

1,1,1-三氟-5-甲基-2,4-己二酮在氧气、碳酸氢钠作用下，以乙腈为溶剂，反应 4.0h，以99%的产率得到异丁酸

参考文献：

名称：

[Ru（bpy）3 ] Cl 2催化需氧氧化裂解β-二酮在可见光下的转化为羧酸

摘要：

通过可见光介导的β-二酮的好氧氧化裂解，开发了一种温和而高效的羧酸制备方法。该方法为实验室合成和绿色工业化生产羧酸提供了潜在的通用，实用和可扩展的方案。

DOI：

10.1016/j.tetlet.2016.11.002
作为产物：

描述：

3-甲基-2-丁酮、三氟乙酸2,2,2-三氟乙酯在正丁基锂、六甲基二硅氮烷作用下，以四氢呋喃、正己烷为溶剂，反应 0.75h，生成 1,1,1-三氟-5-甲基-2,4-己二酮

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

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文献信息

A solvent-free, base-catalyzed domino reaction towards trifluoromethylated benzenes from bio-based methyl coumalate

作者：Liang Chang、Nadja Klipfel、Luc Dechoux、Serge Thorimbert

DOI：10.1039/c7gc03721j

日期：——

CO2 and water are the only byproducts of this process, and the reaction conditions can scale up to gram quantities. The transformation involves an unprecedented tBuOK-catalyzed domino process, and features Michael addition/6π-electrocyclic ring opening/[1,5]-H shift/carba-6π-electrocyclic ring closure/decarboxylative aromatization reactions.

报道了一种用于CF 3取代的苯生产的新颖，有效且与环境相容的方法。它以生物基原料为原料，使用t BuOK作为催化剂，并且不含溶剂。这种区域选择性的方法可以很好地提供各种三氟甲基苯，而无需任何额外的氧化剂或特别的照顾。CO 2和水是该过程的唯一副产物，反应条件可以扩展到克量。该转化涉及前所未有的t BuOK催化的多米诺骨牌过程，并具有迈克尔加成/6π-电环开环/ [1,5] -H移位/carba-6π-电环闭环/脱羧芳构化反应。
(β-<scp>D</scp>-Ribofuranosyl)formamidine in the Design and Synthesis of 2-(β-<scp>D</scp>-Ribofuranosyl)pyrimidines, Including R<sup>F</sup>-Containing Derivatives

作者：Viktor O. Iaroshenko、Sergii Dudkin、Vyacheslav Ya. Sosnovskikh、Alexander Villinger、Peter Langer

DOI：10.1002/ejoc.201300107

日期：2013.5

A wide range of novel 2-(β-D-ribofuranosyl)pyrimidines, including RF-containing derivatives, have been synthesized by the reaction of (β-D-ribofuranosyl)formamidine with various dielectrophilic substrates such as 3-alkoxy- and 3-chloro-1-(polyfluoroalkyl)propen-1-ones, 3-nitro- and 3-(phenylethynyl)chromones and heteroaryl acetylenic ketones.

通过（β-D-呋喃核糖基）甲脒与各种介电底物（如 3-烷氧基和 3-）反应合成了多种新型 2-（β-D-呋喃核糖基）嘧啶，包括含 RF 的衍生物。氯-1-(多氟烷基)丙烯-1-酮、3-硝基-和3-(苯乙炔基)色酮和杂芳基炔酮。
Synthesis and characterization of the titanium complexes bearing two regioisomeric trifluoromethyl-containing enaminoketonato ligands and their behavior in ethylene polymerization

作者：Wei-Ping Ye、Hong-Liang Mu、Xin-Cui Shi、Yan-Xiang Cheng、Yue-Sheng Li

DOI：10.1039/b906854f

日期：——

A series of new titanium complexes bearing two regioisomeric trifluoromethyl-containing enaminoketonato ligands (3a–h and 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) and [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) have been synthesized and characterized. X-ray crystal structures analyses suggest that complexes 3c–e and 6c–d all adopt a distorted octahedral geometry around the titanium center. Complexes 3c, 3d and 6c display a cis-configuration of the two chlorine atoms around the titanium center, while complex 6d shows a trans-configuration of the two chlorine atoms. Especially, the configurational isomers (cis and trans) of complex 3e were identified both in solution and in the solid state by NMR and X-ray analyses. With modified methylaluminoxane as a cocatalyst, all the complexes are active towards ethylene polymerization, and produce high molecular weight polymers. With the variation of the relative position of the imino group and the trifluoromethyl group of the β-enaminoketonato ligands, the polymerization behavior of the catalysts changed remarkably. It is observed that the substituent directly joined to the carbonyl in the ligands plays an important role for both the catalytic activities and the properties of the polymers produced.

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。
Synthesis of Aryldiazoacetates through Palladium(0)-Catalyzed Deacylative Cross-Coupling of Aryl Iodides with Acyldiazoacetates

作者：Fei Ye、Chengpeng Wang、Yan Zhang、Jianbo Wang

DOI：10.1002/anie.201407653

日期：2014.10.20

Palladium(0)‐catalyzed deacylative cross‐coupling of aryl iodides and acyldiazocarbonyl compounds can be achieved at room temperature under mild reaction conditions. The coupling reaction represents a highly efficient and general method for the synthesis of aryldiazocarbonyl compounds, which have found wide and increasing applications as precursors for generating donor/acceptor‐substituted metallocarbenes

钯（0）催化的芳基碘化物和酰基重氮羰基化合物的脱酰基交叉偶联可在室温下在温和的反应条件下实现。偶联反应代表了合成芳基重氮羰基化合物的一种高效且通用的方法，该方法作为生成供体/受体取代的金属碳烯的前体已得到越来越广泛的应用。
Synthesis of fluorinated heterocycles

作者：Joseph C. Sloop、Carl L. Bumgardner、W.David Loehle

DOI：10.1016/s0022-1139(02)00221-x

日期：2002.12

Selected 1,3-diketones having a trifluoromethyl group and/or a fluorine in the 2-position were condensed with aromatic hydrazines, hydroxylamine, urea, thiourea, guanidine, and substituted anilines producing pyrazoles, isoxazoles, pyrimidines, and quinolines, respectively, in yields ranging from 27 to 87%.

将选定的在2位具有三氟甲基和/或氟的1,3-二酮与芳族肼，羟胺，尿素，硫脲，胍和取代的苯胺缩合，分别生成吡唑，异恶唑，嘧啶和喹啉。产率从27％到87％。

1,1,1-三氟-5-甲基-2,4-己二酮 | 30984-28-2

物质功能分类

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

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