2-甲基苯乙酮 | 51052-00-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-甲基苯乙酮
• 中文别名: 邻甲基苯基丙酮；2-甲基苯基丙酮；2-甲基苯丙酮
• 英文名称: 1-(2-methylphenyl)acetone
• 英文别名: 1-o-Tolyl-propan-2-one；o-methylphenylacetone；1-(2-methylphenyl)-2-propanone；1-(2-methylphenyl)propan-2-one；o-tolylacetone；1-(2-Methylphenyl)-2-propanon；α-(o-tolyl)acetone
• CAS: 51052-00-7
• 化学式: C₁₀H₁₂O
• mdl: MFCD00210465
• 分子量: 148.205
• InChiKey: WRLPDLDAOMBERO-UHFFFAOYSA-N

物化性质

• 沸点：
  228.81°C (rough estimate)
• 密度：
  0.9332 (rough estimate)
• 稳定性/保质期：

  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2914399090
• 储存条件：
  存储于阴凉干燥处。

SDS

Name:	2-Methylphenylacetone 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	51052-00-7

Section 1 - Chemical Product MSDS Name:2-Methylphenylacetone 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
51052-00-7	2-Methylphenylacetone	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: 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.
Skin:
May cause skin irritation.
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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.)

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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# 51052-00-7: 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: Clear liquid
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C10H12O
Molecular Weight: 148.21

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 51052-00-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methylphenylacetone - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
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.
WGK (Water Danger/Protection)
CAS# 51052-00-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51052-00-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51052-00-7 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：

  2-甲基苯乙酮 在 aluminum (III) chloride 、 sodium nitrite 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以94%的产率得到邻甲基苯腈
  参考文献：
  名称：

  无过渡金属的无应变C（sp 3）–C（sp 2）键的无酰化解离：从酮和醛到氰基和脂肪族腈的无氰化物访问

  摘要：

  首先描述了一种无过渡金属的脱酰基C（sp 3）–C（sp 2）键裂解的方法，该方法用于合成和实际的酮和醛氧化胺化成腈，使用廉价且商业上充裕的NaNO 2作为氧化剂和氮源。可以从酮和醛中以高收率平稳地获得各种带有芳基，杂芳基，烷基和烯基的腈，避免了剧毒的氰化物或过渡金属。

  DOI：

  10.1021/acs.orglett.5b03367
• 作为产物：
  描述：

  2-甲基苄溴 在 苯基锂 、 mercury dichloride 、 mercury(II) oxide 作用下， 以 水 、 乙腈 为溶剂， 反应 8.5h， 生成 2-甲基苯乙酮
  参考文献：
  名称：

  Wagner, Peter J.; Meador, Michael A.; Zhou, Boli, Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639

  摘要：

  DOI：

文献信息

• Iron powder and tin/tin chloride as new reducing agents of Meerwein arylation reaction with unexpected recycling to anilines
  作者：Ahmed B. Abdelwahab、Eslam R. El-Sawy、Gilbert Kirsch

  DOI：10.1080/00397911.2019.1704786

  日期：2020.2.16

  of NaNO2/HCl was trapped by alkyl aryl radical to form oximes in the E configuration form. The presence of tin/tin chloride mixture in the reaction of the aryl diazonium salts with methyl vinyl ketone produced Michael products along with β-aryl methyl ketones. The predicted α-aryl methyl ketones from the reaction of isopropenyl acetate with the diazotized anilines were obtained using iron or tin/tin

  摘要 开发了使用铁粉或锡/氯化锡混合物进行Meerwein芳基化反应的简单快速路线。在铁粉存在下，不同的芳基重氮盐与甲基乙烯基酮、丙烯酸酯和乙酸异丙烯酯反应。在甲基乙烯基酮的情况下，肟的生产被检测为丙烯酸酯的主要产物或与β-芳基甲基酮的混合物。由过量的 NaNO2/HCl 原位生成的 HNO2 被烷基芳基捕获，形成 E 构型形式的肟。在芳基重氮盐与甲基乙烯基酮的反应中锡/氯化锡混合物的存在产生迈克尔产物以及β-芳基甲基酮。使用铁或锡/锡氯化物混合物从乙酸异丙烯酯与重氮化苯胺的反应中获得预测的α-芳基甲基酮。图形概要
• CONDENSED HETEROCYCLIC COMPOUNDS AND PESTICIDES
  申请人：Nissan Chemical Industries, Ltd.

  公开号：US20180022760A1

  公开（公告）日：2018-01-25

  To provide novel pesticides, especially insecticides or acaricides. A condensed heterocyclic compound represented by the formula (1) or its salt or an N-oxide thereof: wherein D substituted with —S(O) n R 1 is a ring represented by any one of D1, D2 and D3, Q is a ring represented by any one of Q1, Q2, Q3 and Q4, R 1 is C 1 -C 6 alkyl, C 1 -C 6 haloalkyl, (C 1 -C 6 ) alkyl optionally substituted with R 1a , C 2 -C 6 alkenyl, C 2 -C 6 haloalkenyl, C 2 -C 6 alkynyl, C 2 -C 6 haloalkynyl, C 3 -C 6 cycloalkyl, C 3 -C 6 halocycloalkyl, C 3 -C 6 cycloalkyl (C 1 -C 6 ) alkyl, C 3 -C 6 halocycloalkyl (C 1 -C 6 ) alkyl or hydroxy (C 1 -C 6 ) alkyl, R 1a is C 1 -C 8 alkoxycarbonyl, and n is an integer of 0, 1 or 2.

  提供新型杀虫剂，特别是杀虫剂或杀螨剂。由式（1）表示的缩合杂环化合物或其盐或其N-氧化物： 其中D被—S(O)nR1取代，是由D1、D2和D3中的任何一个表示的环，Q是由Q1、Q2、Q3和Q4中的任何一个表示的环，R1是C1-C6烷基，C1-C6卤代烷基，（C1-C6）烷基，可选地取代R1a，C2-C6烯基，C2-C6卤代烯基，C2-C6炔基，C2-C6卤代炔基，C3-C6环烷基，C3-C6卤代环烷基，C3-C6环烷基（C1-C6）烷基，C3-C6卤代环烷基（C1-C6）烷基或羟基（C1-C6）烷基，R1a是C1-C8烷氧羰基，n是0、1或2的整数。
• [EN] BICYCLIC HETEROCYCLE DERIVATIVES AND USE THEREOF AS GPR119 MODULATORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES BICYCLIQUES ET LEUR UTILISATION EN TANT QUE MODULATEURS DE GPR119
  申请人：SCHERING CORP

  公开号：WO2009143049A1

  公开（公告）日：2009-11-26

  The present invention relates to Bicyclic Heterocycle Derivatives of formula (I), compositions comprising a Bicyclic Heterocycle Derivative, and methods of using the Bicyclic Heterocycle Derivatives for treating or preventing obesity, diabetes, a metabolic disorder, a cardiovascular disease or a disorder related to the activity of GPR1 19 in a patient.

  本发明涉及公式（I）的双环杂环衍生物，包含双环杂环衍生物的组合物，以及使用双环杂环衍生物治疗或预防患者的肥胖、糖尿病、代谢紊乱、心血管疾病或与GPR119活性相关的疾病的方法。
• Design of an Indolylphosphine Ligand for Reductive Elimination-Demanding Monoarylation of Acetone Using Aryl Chlorides
  作者：Wai Chung Fu、Chau Ming So、Wing Kin Chow、On Ying Yuen、Fuk Yee Kwong

  DOI：10.1021/acs.orglett.5b02344

  日期：2015.9.18

  elimination-demanding Pd-catalyzed mono-α-arylation of acetone is demonstrated and reported. The catalyst is tolerant of previously proven challenging electron-deficient aryl chlorides and provides excellent product yields with down to 0.1 mol % Pd. Preliminary investigations suggest that the rate-limiting step for the proposed system is the oxidative addition of aryl chlorides, in which it contradicts

  证明并报道了膦配体的合理设计，该膦配体用于还原性消除要求的Pd催化的丙酮单α-芳基化反应。该催化剂可耐受先前证明的具有挑战性的缺乏电子的芳基氯化物，并能以低至0.1 mol％的Pd提供出色的产品收率。初步研究表明，所提出系统的限速步骤是氧化加成芳基氯，在该反应中，它与先前有关丙酮与芳基卤化物的α-芳基化的发现相矛盾。
• PIPERIDINONE CARBOXAMIDE AZAINDANE CGRP RECEPTOR ANTAGONISTS
  申请人：Bell Ian M.

  公开号：US20120122899A1

  公开（公告）日：2012-05-17

  The present invention is directed to piperidinone carboxamide azaindane derivatives which are antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which the CGRP is involved, such as migraine. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which CGRP is involved.

  本发明涉及哌啶酮羧酰胺吖啶衍生物，它们是CGRP受体拮抗剂，可用于治疗或预防CGRP参与的疾病，如偏头痛。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗CGRP参与的这类疾病中使用这些化合物和组合物。