5-丙酰基-2-甲基噻吩 | 59303-13-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5-丙酰基-2-甲基噻吩
• 中文别名: 1-(5-甲基-2-噻吩基)丙-1-酮
• 英文名称: 1-(5-methylthiophen-2-yl)propan-1-one
• CAS: 59303-13-8
• 化学式: C₈H₁₀OS
• mdl: MFCD00053143
• 分子量: 154.233
• InChiKey: ROPOMQPSWIOWSN-UHFFFAOYSA-N

物化性质

• LogP：
  2.244 (est)
• 物理描述：
  Solid
• 熔点：
  31°C
• 保留指数：
  1280

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  45.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H302

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-(5-Methyl-2-Thienyl)Propan-1-One
: CBR00320
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
Acute toxicity, Oral (Category 4), H302
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
Xn Harmful R22
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)
Harmful if swallowed.
Precautionary statement(s) none
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 : 154,23 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-(5-Methyl-2-Thienyl)Propan-1-One
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-(5-Methyl-2-Thienyl)Propan-1-One
Xn, R22 <= 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
Flush eyes with water as a precaution.
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
Complete suit protecting against chemicals, 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：

  5-丙酰基-2-甲基噻吩 在 sodium hypochlorite 作用下， 生成 5-甲基-2-噻吩甲酸
  参考文献：
  名称：

  Condensations Effected by Boron Fluoride Complexes. III. The Acylation of Certain Substituted Thiophenes and Furans¹

  摘要：

  DOI：

  10.1021/ja01164a103
• 作为产物：
  描述：

  2-甲基噻吩 、 N-甲氧基-N-甲基丙酰胺 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 7.0h， 以45%的产率得到5-丙酰基-2-甲基噻吩
  参考文献：
  名称：

  催化剂控制的区域发散C ？铱配合物对多功能杂芳烃的氢硼化

  摘要：

  regiodivergent C中的 ħ硼化与双的2,5-二取代的杂芳烃（频哪醇）二硼通过使用原位形成的从物[Ir（OME）（COD）]铱催化剂达到2 / dtbpy（COD = 1,5-环辛二烯， dtbpy：4,4'-二-叔丁基-2,2'-联吡啶）或物[Ir（OME）（COD）] 2 /2 ASPH 3。当使用[Ir（OMe）（cod）] 2 / dtbpy作为催化剂时，在4位进行的硼化选择性进行，从而以高收率提供了4硼化的产物（dtbpy体系A）。所述的[Ir（OME）（COD）]时改变区域选择性2 /2 ASPH 3中使用过的催化剂; 以高收率和高区域选择性获得了三硼化产物（AsPh 3系统B）。硼化的区域选择性很容易通过改变配体来控制。通过使用相同的起始原料，该反应被用于合成两种不同的生物活性化合物类似物。

  DOI：

  10.1002/chem.201500658

文献信息

• Iodine Promoted Regioselective α-Sulfenylation of Carbonyl Compounds using Dimethyl Sulfoxide as an Oxidant
  作者：Yogesh Siddaraju、Kandikere Ramaiah Prabhu

  DOI：10.1021/acs.orglett.6b03084

  日期：2016.12.2

  A metal-free regioselective sulfenylation of the α-CH3 group of ketones has been achieved in the presence of the α-CH2 or α-CH group using the cross dehydrogenative (CDC) strategy. Aldehydes also exhibit good selectivity forming the corresponding α-sulfenylated products. This efficient sulfenylation of ketones or aldehydes with thiones or heterocyclic thiols utilizes dimethyl sulfoxide (DMSO) as an

  的α-CH的无金属区域选择性亚磺酰3组酮已在α-CH的存在下已经实现2使用交叉脱氢（CDC）的策略或α-CH基团。醛也表现出良好的选择性，形成相应的α-亚磺酰化产物。酮或醛与硫酮或杂环硫醇的这种有效的亚硫基化利用二甲基亚砜（DMSO）在碘存在下作为氧化剂。这种生态友好的方法使用了现成的廉价I 2和DMSO。通过合成Julia–Kocienski烯烃化中间体的前体已证明了该方法的应用。
• Synthesis and Characterization of AlCl₃ Impregnated Molybdenum Oxide as Heterogeneous Nano-Catalyst for the Friedel-Crafts Acylation Reaction in Ambient Condition
  作者：Arvind H. Jadhav、Amutha Chinnappan、Vishwanath Hiremath、Jeong Gil Seo

  DOI：10.1166/jnn.2015.11253

  日期：2015.10.1

  Aluminum trichloride (AlCl₃) impregnated molybdenum oxide heterogeneous nano-catalyst was prepared by using simple impregnation method. The prepared heterogeneous catalyst was characterized by powder X-ray diffraction, FT-IR spectroscopy, solid-state NMR spectroscopy, SEM imaging, and EDX mapping. The catalytic activity of this protocol was evaluated as heterogeneous catalyst for the Friedel-Crafts acylation reaction at room temperature. The impregnated MoO₄(AlCl₂)₂ catalyst showed tremendous catalytic activity in Friedel-Crafts acylation reaction under solvent-free and mild reaction condition. As a result, 84.0% yield of acyl product with 100% consumption of reactants in 18 h reaction time at room temperature was achieved. The effects of different solvents system with MoO₄(AlCl₂)₂ catalyst in acylation reaction was also investigated. By using optimized reaction condition various acylated derivatives were prepared. In addition, the catalyst was separated by simple filtration process after the reaction and reused several times. Therefore, heterogeneous MoO₄(AlCl₂)₂ catalyst was found environmentally benign catalyst, very convenient, high yielding, and clean method for the Friedel-Crafts acylation reaction under solvent-free and ambient reaction condition.

  氯化铝（AlCl3）浸渍的钼氧化物非均相纳米催化剂是通过简单的浸渍方法制备的。所制备的非均相催化剂通过粉末X射线衍射、傅里叶变换红外光谱、固体核磁共振光谱、扫描电镜成像和能谱分析进行了表征。该方法的催化活性被评估为在室温下作为弗里德尔-克拉夫茨酰化反应的非均相催化剂。浸渍的MoO4(AlCl2)2催化剂在无溶剂和温和反应条件下表现出巨大的催化活性。结果表明，在室温下，18小时反应时间内，酰基产物的产率为84.0％，反应物的消耗率为100％。还研究了在酰化反应中使用MoO4(AlCl2)2催化剂的不同溶剂体系的影响。通过使用优化的反应条件，制备了各种酰化衍生物。此外，反应后通过简单的过滤过程分离催化剂，并多次重复使用。因此，非均相MoO4(AlCl2)2催化剂被发现是一种环境友好的催化剂，非常方便，产率高，是一种无溶剂和环境条件下进行弗里德尔-克拉夫茨酰化反应的清洁方法。
• SUBSTITUTED N-BICYCLO-2-ARYL-QUINOLIN-4-CARBOXAMIDES AND USE THEREOF
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20180036300A1

  公开（公告）日：2018-02-08

  The present application relates to novel substituted N-bicyclo-2-arylquinoline-4-carboxamide derivatives, to processes for preparation thereof, to the use thereof alone or in combinations for treatment and/or prevention of diseases, and to the use thereof for production of medicaments for treatment and/or prevention of diseases, especially for treatment and/or prevention of fibrotic and inflammatory disorders.

  本申请涉及新型的取代N-双环[2.arylquinoline-4-carboxamide]衍生物，涉及其制备过程，涉及单独或联合使用该化合物治疗和/或预防疾病，以及涉及使用该化合物生产用于治疗和/或预防疾病的药物，特别用于治疗和/或预防纤维化和炎症性疾病。
• NOVEL 3,5-DISUBSTITUTED-3H-IMIDAZO[4,5-B]PYRIDINE AND 3,5- DISUBSTITUTED -3H-[1,2,3]TRIAZOLO[4,5-B] PYRIDINE COMPOUNDS AS MODULATORS OF C-MET PROTEIN, ETC
  申请人：Rhizen Pharmaceuticals SA

  公开号：US20150057309A1

  公开（公告）日：2015-02-26

  The present invention provides compounds useful as c-Met protein kinase modulators, methods of preparing them, pharmaceutical compositions containing them and methods of treatment, prevention and/or amelioration of c-Met kinase mediated disease or disorders with them.

  本发明提供了作为c-Met蛋白激酶调节剂有用的化合物，以及制备它们的方法，含有它们的药物组合物，以及使用它们进行治疗、预防和/或改善c-Met激酶介导的疾病或疾病的方法。
• A chemoselective α-aminoxylation of aryl ketones: a cross dehydrogenative coupling reaction catalysed by Bu₄NI
  作者：Yogesh Siddaraju、Kandikere Ramaiah Prabhu

  DOI：10.1039/c5ob01929j

  日期：——

  Tetrabutyl ammonium iodide (TBAI) catalyzed α-aminoxylation of ketones using aq. TBHP as an oxidant has been accomplished.

  四丁基碘化铵（TBAI）催化的酮的α-氨基氧化反应已成功实现，使用水溶液的TBHP作为氧化剂。