2-氯-1-(2,5-二甲基苯基)-乙酮 | 50690-11-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-氯-1-(2,5-二甲基苯基)-乙酮
• 英文名称: 2,5-dimethylphenacyl chloride
• 英文别名: α-chloro-2',5'-dimethylacetophenone；2,5-dimethyl-α-chloroacetophenone；2-chloro-1-(2,5-dimethylphenyl)ethanone；2,5-Dimethylphenylcarbonyl-chlormethan；1-chloroacetyl-2,5-dimethylbenzene；2-chloro-1-(2,5-dimethyl-phenyl)-ethanone
• CAS: 50690-11-4
• 化学式: C₁₀H₁₁ClO
• mdl: MFCD03980981
• 分子量: 182.65
• InChiKey: JVDITFWYVNXMQP-UHFFFAOYSA-N

物化性质

• 沸点：
  142-143 °C(Press: 18 Torr)
• 密度：
  1.107±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  12
• 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

• 海关编码：
  2914700090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Chloro-1-(2,5-Dimethylphenyl)Ethanone
: OTV000347
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Eye irritation (Category 2), H319
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R36
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
Causes serious eye irritation.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 182,65 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Chloro-1-(2,5-Dimethylphenyl)Ethanone
Eye Irrit. 2; H319 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Chloro-1-(2,5-Dimethylphenyl)Ethanone
Xi, R36 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

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SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氯-1-(2,5-二甲基苯基)-乙酮 在 三乙胺 、 sodium iodide 作用下， 以 丙酮 、 苯 为溶剂， 生成 6-甲基-1-茚酮
  参考文献：
  名称：

  2,5-二甲基苯甲酰基作为羧酸的新光释放保护基

  摘要：

  提出了2,5-二甲基苯甲酰基发色团，一种新的可光脱除羧酸的保护基。各种2,5-二甲基苯甲酸酯在苯或甲醇中在254-366 nm处直接光解导致形成几乎定量的分离收率的相应羧酸。光脱保护基于有效的分子内氢提取，而无需引入光敏剂。

  DOI：

  10.1021/ol005789x
• 作为产物：
  描述：

  对二甲苯 、 氯乙酰氯 在 氯化锑(V) 、 苄基三乙基氯化铵 作用下， 以 硝基甲烷 为溶剂， 反应 2.5h， 以75%的产率得到2-氯-1-(2,5-二甲基苯基)-乙酮
  参考文献：
  名称：

  氯化锑（V）-苄基三乙基氯化铵络合物可作为弗瑞德-克拉夫特酰化反应的有效催化剂

  摘要：

  一种新的催化体系，该复合物的锑（V），氯化锑酸盐（SbCl 5）和苄基三乙基氯化铵（TEBA），C 6 H ^ 5 CH 2净3酸盐（SbCl 5）2 C1复合物，芳烃的Friedel-Crafts酰化反应进行说明与酰基和磺酰氯。该催化剂具有许多有用的特性，例如易于获得，毒性最小，可重复使用，对大气和湿气不敏感，以高收率快速酰化以及易于操作。

  DOI：

  10.1002/adsc.200303233

文献信息

• HARD-SOFT AFFINITY INVERSION: DEHALOGENATION OF α-HALOKETONES
  作者：Kaoru Fuji、Manabu Node、Takeo Kawabata、Mayumi Fujimoto

  DOI：10.1246/cl.1984.1153

  日期：1984.7.5

  Treatment of α-bromo and α-iodoketones with aluminum chloride and ethanethiol gave rise to dithioacetals of the corresponding dehalogenated ketones. α-Chloro and α-fluoroketones were also dehalogenated with the same reagent system through in situ hard-soft affinity inversion.

  α-溴代和α-碘代酮在三氯化铝和乙硫醇的作用下，生成了相应的脱卤酮的二硫缩醛。α-氯代和α-氟代酮也通过同样的反应体系，实现了原位软硬亲和性反转，从而实现了脱卤反应。
• [EN] PIPERIDINYLPYRAZOLOPYRIMIDINONES AND THEIR USE<br/>[FR] PIPÉRIDINYLPYRAZOLOPYRIMIDINONES ET LEUR UTILISATION
  申请人：BAYER PHARMA AG

  公开号：WO2016071216A1

  公开（公告）日：2016-05-12

  The present application relates to novel substituted piperidinylpyrazolopyrimidinones, to processes for their preparation, the compounds for use alone or in combinations in a method for the treatment and/or prophylaxis of diseases, in particular for the treatment and/or prophylaxis of acute and recurrent bleeding in patients with or without underlying hereditary or acquired hemostatic disorders, wherein the bleeding is associated with a disease or medical intervention selected from the group consisting of heavy menstrual bleeding, postpartum hemorrhage, hemorrhagic shock, hemorrhagic cystitis, gastrointestinal hemorrhage, trauma, surgery, transplantation, stroke, liver diseases, hereditary angioedema, nosebleed, and synovitis and cartilage damage following hemarthrosis.

  本申请涉及新型取代哌啶基吡唑吡嘧啶酮，以及它们的制备方法，这些化合物可单独或组合使用于治疗和/或预防疾病的方法中，特别是用于治疗和/或预防患有或不患有基础遗传或获得性止血障碍的患者的急性和复发性出血，其中出血与从重经期出血、产后出血、出血性休克、出血性膀胱炎、胃肠道出血、创伤、手术、移植、中风、肝脏疾病、遗传性血管性水肿、鼻血、以及血液积聚后的滑膜炎和软骨损伤等一组疾病或医疗干预有关。
• Iron-Catalyzed α-Methylenation of Ketones with<i>N</i>,<i>N</i>-Dimethylacetamide: An Approach for α,β-Unsaturated Carbonyl Compounds
  作者：Yi-Ming Li、Shao-Jie Lou、Qin-Hua Zhou、Lian-Wen Zhu、Long-Feng Zhu、Lei Li

  DOI：10.1002/ejoc.201500189

  日期：2015.5

  this study, we developed a general iron-catalyzed α-methylenation of ketones by using N,N-dimethylacetamide as the one-carbon source. Various ketones, including aryl and alkyl ketones, enones, and dicarbonyl compounds were well tolerated to yield the corresponding α,β-unsaturated carbonyl compounds in the presence of an iron catalyst, peroxides, and N,N-dimethylacetamide under aerobic conditions.

  在这项研究中，我们通过使用 N,N-二甲基乙酰胺作为单碳源开发了一种通用的铁催化酮的 α-甲基化。在有氧条件下，在铁催化剂、过氧化物和 N,N-二甲基乙酰胺的存在下，各种酮，包括芳基和烷基酮、烯酮和二羰基化合物，都具有良好的耐受性，可以产生相应的 α,β-不饱和羰基化合物。
• Photochemistry of 2-Alkoxymethyl-5-methylphenacyl Chloride and Benzoate
  作者：Lukáš Plíštil、Tomáš Šolomek、Jakob Wirz、Dominik Heger、Petr Klán

  DOI：10.1021/jo061169j

  日期：2006.10.1

  photochemical transformations. The photoenols produced by photolysis of 1a−c add water as a nucleophile to form 2-acetyl-4-methylbenzaldehyde (4), which is further converted to 2 via a second, singlet state photoenolization process. Exhaustive photolysis of 1a in methanol produced the acetal 2-(dimethoxymethyl)-5-methylacetophenone (7a) as the exclusive product. The remarkable selectivity of these photoreactions

  在干燥的非亲核溶剂中辐照2-（烷氧基甲基）-5-甲基-α-氯苯乙酮（1a - c）和2-（甲氧基甲基）-5-甲基苯甲酰苯甲酸酯（1d）得到3-烷氧基-6-甲基茚满-1-那些（3a - c）的化学收率很高。然而，在痕量水的存在下，将3-甲基异苯并呋喃-1（3 H）-一（2）分离为主要的光产物。淬火实验和激光闪光光谱表明，茚满酮衍生物3是由1,5-氢从苯乙酮1的最低三重激发态迁移而形成的。和所得光烯醇的环化。相反，发现在湿溶剂中内酯2的产生是由两个连续的光化学转化引起的。通过1a - c的光解产生的光烯醇与水形成亲核试剂，形成2-乙酰基-4-甲基苯甲醛（4），通过第二个单重态光烯化过程将其进一步转化为2。1a在甲醇中的彻底光解产生了乙缩醛2-（二甲氧基甲基）-5-甲基苯乙酮（7a）作为独家产品。这些光反应的显着选择性在合成有机化学中可能很有用。
• [DE] VERFAHREN ZUR HERSTELLUNG VON 2,5-DIMETHYLPHENYLESSIGSÄURE<br/>[EN] METHOD FOR PRODUCING 2,5-DIMETHYLPHENYL ACETIC ACID<br/>[FR] PROCEDE POUR PRODUIRE DE L'ACIDE 2,5-DIMETHYLPHENYLACETIQUE
  申请人：BAYER CROPSCIENCE AG

  公开号：WO2005075401A1

  公开（公告）日：2005-08-18

  Die Erfindung betrifft ein Verfahren zur Herstellung von 2,5-Dimethylphenylessigsäure durch Umsetzung von p-Xylol mit Chloracetylchlorid zu 2-Chlor-1-(2,5-dimethylphenyl)-ethanon, welches mit der Verbindung der Formel (II) zu der Verbindung der Formel (III) reagiert, die dann zu einem Gemisch der Verbindungen (IV) und (V) umgelagert wird, welches dann zu 2,5-Dimethylphenylessigsäure verseift wird. (II) (III) (IV) (V).

  该发明涉及一种通过将对二甲苯与氯乙酰氯反应制备2,5-二甲基苯乙酸的方法，反应生成2-氯-1-(2,5-二甲基苯基)-乙酮，然后与式（II）的化合物反应生成式（III）的化合物，然后重排成化合物（IV）和（V）的混合物，最后将其皂化制备成2,5-二甲基苯乙酸。 (II) (III) (IV) (V)。