5-乙酰基-2-噻吩甲醛 | 4565-29-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5-乙酰基-2-噻吩甲醛
• 中文别名: 5-乙酰基噻吩-2-甲醛
• 英文名称: 5-acetylthiophene-2-carbaldehyde
• 英文别名: 2-acetyl-5-formylthiophene；2-formyl-5-acetothienone；5-acetyl-thiophene-2-carbaldehyde；5-Acetyl-2-thiophen-aldehyd；2-Acetyl-5-formyl-thiophen；5-Formyl-2-acetothienon
• CAS: 4565-29-1
• 化学式: C₇H₆O₂S
• mdl: MFCD00509280
• 分子量: 154.189
• InChiKey: ISGDPVVLVWQENT-UHFFFAOYSA-N

物化性质

• 熔点：
  104-105℃
• 沸点：
  307.4±27.0 °C(Predicted)
• 密度：
  1.262±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  62.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	5-Acetyl-2-thiophenecarbaldehyde Material Safety Data Sheet
Synonym:	None Known
CAS:	4565-29-1

Section 1 - Chemical Product MSDS Name:5-Acetyl-2-thiophenecarbaldehyde Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4565-29-1	Titanium(IV)oxide acetylacetonate	97+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: 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. Immediately 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.
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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 4565-29-1: 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: Solid
Color: Pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 105 - 106 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: C7H6O2S
Molecular Weight: 154.19

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Amines, strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4565-29-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Titanium(IV)oxide acetylacetonate - 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: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 4565-29-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4565-29-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4565-29-1 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：

  5-乙酰基-2-噻吩甲醛 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 1-[5-(hydroxymethyl)thiophen-2-yl]ethan-1-one
  参考文献：
  名称：

  五元杂芳烃与烯丙基三丁基锡烷的钯催化区域选择性烯丙基化。

  摘要：

  在这项研究中描述了钯催化的2-（氯甲基）噻吩，2-（氯甲基）呋喃和N-保护的2-（氯甲基）-1H-吡咯与烯丙基三丁基锡烷的烯丙基化反应。这种类型的烯丙基化反应区域选择性地发生在杂芳烃环上，以令人满意的产率产生烯丙基化的脱芳香化产物或烯丙基化的杂芳烃。

  DOI：

  10.1039/c4cc10373d
• 作为产物：
  描述：

  2-乙酰基噻吩乙烯缩醛 在 盐酸 、 正丁基锂 、 四甲基乙二胺 作用下， 反应 16.0h， 生成 5-乙酰基-2-噻吩甲醛
  参考文献：
  名称：

  Chemoselective protection of heteroaromatic aldehydes as imidazolidine derivatives

  摘要：

  DOI：

  10.1016/s0040-4020(01)91401-2

文献信息

• [EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1
  申请人：ASTRAZENECA AB

  公开号：WO2004033427A1

  公开（公告）日：2004-04-22

  The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

  使用式(I)的化合物制造用于抑制11βHSD1的药物。
• [EN] DIHYDROPYRIDINONE MGAT2 INHIBITORS FOR USE IN THE TREATMENT OF METABOLIC DISORDERS<br/>[FR] COMPOSÉS DE DIHYDROPYRIDINONE INHIBITEURS DE LA MGAT2 DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DE TROUBLES MÉTABOLIQUES
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015134701A1

  公开（公告）日：2015-09-11

  The present invention provides compounds of Formula (I): or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are monoacylglycerol acyltransferase type 2 (MGAT2) inhibitors which may be used as medicaments.

  本发明提供了以下式（I）的化合物：或其立体异构体，或其药学上可接受的盐，其中所有变量均如本文所定义。这些化合物是单酰基甘油酰基转移酶2（MGAT2）抑制剂，可用作药物。
• HETEROARYLCARBOXYLIC ACID ESTER DERIVATIVE
  申请人：AJINOMOTO CO., INC.

  公开号：US20150099733A1

  公开（公告）日：2015-04-09

  Compounds represented by the following formula (I); wherein each symbol is as defined in the specification, are useful as hyperglycemic inhibitors having a serine protease inhibitory action and as prophylactic or therapeutic drugs for diabetes.

  以下公式（I）代表的化合物；其中每个符号如规范中定义的那样，可作为具有丝氨酸蛋白酶抑制作用的高血糖抑制剂，以及糖尿病的预防或治疗药物。
• 1-(3-AMINOPROPYL) SUBSTITUTED CYCLIC AMINE COMPOUNDS, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF
  申请人：SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

  公开号：US20170044187A1

  公开（公告）日：2017-02-16

  Provided are 1-(3-aminopropyl) substituted cyclic amine compounds as represented by formula (I), pharmaceutically acceptable salts, enantiomers, diastereoisomers, racemates and mixtures thereof, and a method of synthesizing said 1-(3-aminopropyl) substituted cyclic amine compounds by using aromatic heterocyclic formaldehyde as raw material. Said compounds can be used as CCR 5 antagonist for the treatment of HIV infection.

  提供了以公式(I)表示的1-(3-氨基丙基)取代的环胺化合物，包括药用可接受的盐、对映体、非对映异构体、混合物和拉克酸盐，以及使用芳香杂环甲醛作为原料合成所述的1-(3-氨基丙基)取代的环胺化合物的方法。这些化合物可用作CCR 5受体拮抗剂，用于治疗HIV感染。
• PHENYL-OXAZOLYL DERIVATIVES, PREPARATION METHOD THEREOF, AND RELATED APPLICATION OF THE PHENYL-OXAZOLYL DERIVATIVES AS AN IMPDH INHIBITOR
  申请人：INSTITUTE OF MEDICINAL BIOTECHNOLOGY, CHINESE ACADEMY OF MEDICAL SCIENCES

  公开号：US20150031686A1

  公开（公告）日：2015-01-29

  Disclosed are phenyl-oxazolyl derivatives having a general formula (I), a preparation method thereof, and an application of the phenyl-oxazolyl derivatives as an inosine monophosphate dehydrogenase (IMPDH) inhibitor.

  揭示了具有一般式（I）的苯基-噁唑基衍生物，其制备方法以及将苯基-噁唑基衍生物作为肌醇单磷酸脱氢酶（IMPDH）抑制剂的应用。

表征谱图