4-氯-2,5-二甲基苯丁酮 | 71526-84-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氯-2,5-二甲基苯丁酮
• 英文名称: 2',5'-dimethyl-4-chlorobutyrophenone
• 英文别名: 4-chloro-1-(2,5-dimethyl-phenyl)-butan-1-one；4-chloro-2',5'-dimethylbutyrophenone；4-Chlor-1-(2,5-dimethylphenyl)-butan-1-on；γ-Chlor-2,5-dimethyl-butyrophenon；3-(2,5-Dimethylbenzoyl)-1-chlorpropan；4-Chlor-2',5'-dimethylbutyrophenon；4-chloro-1-(2,5-dimethylphenyl)butan-1-one
• CAS: 71526-84-6
• 化学式: C₁₂H₁₅ClO
• 分子量: 210.704
• InChiKey: RLXPXHOSBRQERJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

SDS

Name:	4-Chloro-1-(2,5-Dimethylphenyl)-1-Butanone Material Safety Data Sheet
Synonym:	None.
CAS:	71526-84-6

Section 1 - Chemical Product MSDS Name: 4-Chloro-1-(2,5-Dimethylphenyl)-1-Butanone Material Safety Data Sheet
Synonym: None.

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
71526-84-6	4-Chloro-1-(2,5-Dimethylphenyl)-1-Buta	ca 100	275-598-1

+++++
Hazard Symbols: None Listed.

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

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SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use only in a chemical fume hood.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 71526-84-6: 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:
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: Not available.
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 143 - 144 deg C @ 3.00mm Hg
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:
Molecular Formula: C12H15ClO
Molecular Weight: 210.70

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

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 71526-84-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-1-(2,5-Dimethylphenyl)-1-Butanone - 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: Not available.
Risk Phrases:
Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. 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# 71526-84-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 71526-84-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 71526-84-6 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 2/09/1999 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯-2,5-二甲基苯丁酮 在 氢溴酸 作用下， 以 乙醇 为溶剂， 反应 8.0h， 生成 1-(2,5-Dimethyl-phenyl)-4-(2-hydroxy-ethylamino)-butan-1-one
  参考文献：
  名称：

  Kourounakis; Hunter; Morris, Arzneimittel-Forschung/Drug Research, 1979, vol. 29, # 7, p. 983 - 986

  摘要：

  DOI：
• 作为产物：
  描述：

  对二甲苯 、 4-氯丁酰氯 在 aluminum (III) chloride 作用下， 以 二氯甲烷 为溶剂， 生成 4-氯-2,5-二甲基苯丁酮
  参考文献：
  名称：

  氧铵铵阳离子对环醚的氧化开环的计算和实验研究相结合†

  摘要：

  研究了氧铵阳离子促进环醚向其相应的远端羟基酮氧化开环的倾向。已使用实验和计算方法对反应进行了评估，以更深入地了解反应性趋势。

  DOI：

  10.1039/c6ob00347h

文献信息

• Khalaf, Ali A.; Abdel-Wahab, Aboel-Magd A.; El-Khawaga, Ahmed M., Bulletin de la Societe Chimique de France, 1984, vol. 2, # 7-8, p. 285 - 291
  作者：Khalaf, Ali A.、Abdel-Wahab, Aboel-Magd A.、El-Khawaga, Ahmed M.、El-Zohry, Maher F.

  DOI：——

  日期：——
• Schliemann; Buege; Reppel, Pharmazie, 1980, vol. 35, # 3, p. 140 - 143
  作者：Schliemann、Buege、Reppel

  DOI：——

  日期：——
• SCHLIEMANN W.; BUEGE A.; REPPEL L., PHARMAZIE, 1980, 35, NO 3, 140-143
  作者：SCHLIEMANN W.、 BUEGE A.、 REPPEL L.

  DOI：——

  日期：——
• KHALAF, ALI, A.;ABDEL-WAHAB, ABOEL-MAGD, A.;EL-KHAWAGA, AHMED, M.;EL-ZOHR+, BULL. SOC. CHIM. FR., 1984, N 7-8, 285-291
  作者：KHALAF, ALI, A.、ABDEL-WAHAB, ABOEL-MAGD, A.、EL-KHAWAGA, AHMED, M.、EL-ZOHR+

  DOI：——

  日期：——
• A combined computational and experimental investigation of the oxidative ring-opening of cyclic ethers by oxoammonium cations
  作者：Jacob. J. Loman、Emma R. Carnaghan、Trevor A. Hamlin、John M. Ovian、Christopher B. Kelly、Michael A. Mercadante、Nicholas E. Leadbeater

  DOI：10.1039/c6ob00347h

  日期：——

  The propensity of oxoammonium cations to facilitate the oxidative ring-opening of cyclic ethers to their corresponding distal hydroxy ketones is investigated. The reaction has been evaluated using experimental and computational methods to gain deeper insight into trends in reactivity.

  研究了氧铵阳离子促进环醚向其相应的远端羟基酮氧化开环的倾向。已使用实验和计算方法对反应进行了评估，以更深入地了解反应性趋势。