4,4,4-三氯丁酸叔丁酯 | 119060-48-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 4,4,4-三氯丁酸叔丁酯
• 英文名称: tert-Butyl 4,4,4-trichlorobutyrate
• 英文别名: Tert-butyl 4,4,4-trichlorobutanoate
• CAS: 119060-48-9
• 化学式: C₈H₁₃Cl₃O₂
• mdl: MFCD00101200
• 分子量: 247.549
• InChiKey: YEMUJFOOIIUEGT-UHFFFAOYSA-N

物化性质

• 熔点：
  300 °C

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 安全说明：
  S26,S37/39

SDS

Name:	tert-Butyl 4 4 4-trichlorobutanoate 95+% Material Safety Data Sheet
Synonym:
CAS:	119060-48-9

Section 1 - Chemical Product MSDS Name:tert-Butyl 4 4 4-trichlorobutanoate 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
119060-48-9	tert-Butyl 4,4,4-trichlorobutanoate	95+%	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. Immediately 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.
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# 119060-48-9: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: < 20 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: C8H13Cl3O2
Molecular Weight: 248

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 119060-48-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl 4,4,4-trichlorobutanoate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 119060-48-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 119060-48-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 119060-48-9 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

• 作为产物：
  描述：

  氯仿 、 丙烯酸叔丁酯 在 sodium hydroxide 、 苄基三乙基氯化铵 作用下， 以 正庚烷 为溶剂， 反应 3.5h， 以53%的产率得到4,4,4-三氯丁酸叔丁酯
  参考文献：
  名称：

  氯仿与亲电子烯烃的相转移催化反应。溶剂对反应过程的影响

  摘要：

  氯仿与丙烯酸酯1a-g的反应在庚烷中作为50％NaOH水溶液，苄基三乙基氯化铵（TEBACl）作为催化剂存在下进行，仅得到三氯甲基阴离子2a-g的加合物，收率很高。在没有溶剂的情况下进行的相同反应产生产物的混合物。

  DOI：

  10.1016/s0040-4020(99)00209-4

文献信息

• Reactions of Organic Anions; CXLIX.¹Reactions of<i>gem</i>-Dichlorocyclopropanes Containing an Electron-Withdrawing Substituent with Organic Anions Generated with Phase-Transfer Catalysis
  作者：Michał Fedoryński、Agnieszka Dybowska、Andrzej Jończyk

  DOI：10.1055/s-1988-27635

  日期：——

  gem- Dichlorocyclopropanes 1 react with C-H, O-H and S-H acids in the presence of concentrated sodium hydroxide solution and a phase-transfer catalyst to give gem-disubstituted cyclopropanes 2 or chain products 3 in 44-95% yield.

  双氯环丙烷1在浓氢氧化钠溶液和相转移催化剂的存在下，与碳氢、氧氢和硫氢酸反应，生成双取代环丙烷2或链状产物3，产率可达44-95%。
• Dehmlow, Eckehard V.; Wilkenloh, Juergen, Chemische Berichte, 1990, vol. 123, p. 582 - 588
  作者：Dehmlow, Eckehard V.、Wilkenloh, Juergen

  DOI：——

  日期：——
• Phase transfer catalyzed reactions of chloroform with electrophilic alkenes. Effect of solvent on reaction course
  作者：Michakl Fedoryński

  DOI：10.1016/s0040-4020(99)00209-4

  日期：1999.5

  Reaction of chloroform with acrylic esters 1a-g, carried out in the presence of 50% aq NaOH, benzyltriethylammonium chloride (TEBACl) as a catalyst in heptane, gives exclusively adducts of trichloromethyl anion 2a-g with good yields. The same reaction carried out in the absence of solvent yields a mixture of products.

  氯仿与丙烯酸酯1a-g的反应在庚烷中作为50％NaOH水溶液，苄基三乙基氯化铵（TEBACl）作为催化剂存在下进行，仅得到三氯甲基阴离子2a-g的加合物，收率很高。在没有溶剂的情况下进行的相同反应产生产物的混合物。