3-(1H-吡咯-1-基)噻吩-2-甲醛 | 107073-27-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 3-(1H-吡咯-1-基)噻吩-2-甲醛
• 中文别名: 3-(1-吡咯基)-2-噻吩甲醇
• 英文名称: (3-Pyrrol-1-yl-thiophen-2-yl)-methanol
• 英文别名: 3-(Pyrrol-1-Yl)Thiophene-2-Methanol；(3-pyrrol-1-ylthiophen-2-yl)methanol
• CAS: 107073-27-8
• 化学式: C₉H₉NOS
• mdl: MFCD00052578
• 分子量: 179.243
• InChiKey: SMSUHWYHSLZKHS-UHFFFAOYSA-N

物化性质

• 熔点：
  100 °C (sublm)(Press: 5 Torr)
• 沸点：
  114 °C
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  53.4
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	[3-(1h-pyrrol-1-yl)-2-thienyl]methanol 97% Material Safety Data Sheet
Synonym:
CAS:	107073-27-8

Section 1 - Chemical Product MSDS Name:[3-(1h-pyrrol-1-yl)-2-thienyl]methanol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
107073-27-8	[3-(1H-Pyrrol-1-yl)-2-thienyl]methanol	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 107073-27-8: Personal Protective Equipment Eyes: Not available.
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: yellow
Odor: perceptible odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 104 - 108 deg C @1.5mmHg
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: C9H9NOS
Molecular Weight: 179.24

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acids, acid chlorides, halogenated agents, halogens.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 107073-27-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
[3-(1H-Pyrrol-1-yl)-2-thienyl]methanol - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 107073-27-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 107073-27-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 107073-27-8 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：

  3-(1H-吡咯-1-基)噻吩-2-甲醛 在 potassium tert-butylate 、 氧气 作用下， 以 甲苯 为溶剂， 反应 14.0h， 以80%的产率得到1-(thiophen-3-yl)-1H-pyrrole
  参考文献：
  名称：

  含杂芳基的伯醇和仲醇中的无金属好氧氧化选择性C–C键裂解。

  摘要：

  据报道，伯和仲杂芳基醇中无过渡金属的需氧氧化选择性C–C键断裂反应。该反应是高效的并且耐受各种杂芳基醇，产生羧酸衍生物和中性杂芳族化合物。实验研究与密度泛函理论计算相结合，揭示了选择性C–C键断裂的机理。该策略还提供了另一种简单的羧化反应方法。

  DOI：

  10.1021/acs.orglett.9b00563
• 作为产物：
  描述：

  3-(1-吡咯)噻吩-2羧酸甲酯 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 3-(1H-吡咯-1-基)噻吩-2-甲醛
  参考文献：
  名称：

  Rault, Sylvain; Effi, Yamien; Lancelot, Jean-Charles, Heterocycles, 1986, vol. 24, # 3, p. 575 - 578

  摘要：

  DOI：

文献信息

• Novel compounds and their use
  申请人：——

  公开号：US20020147200A1

  公开（公告）日：2002-10-10

  A compound of the general formula (I): 1 wherein R 1 , R 2 , X, Y and Z are as described in the specification.

  通式（I）的化合物：其中R1、R2、X、Y和Z如规范中所述。
• Ruthenium pincer complex-catalyzed heterocycle compatible alkoxycarbonylation of alkyl iodides: substrate keeps the catalyst active
  作者：Han-Jun Ai、Yang Yuan、Xiao-Feng Wu

  DOI：10.1039/d1sc06581e

  日期：——

  the heteroatom in heterocycles will coordinate with metal catalysts and decrease or even inhibit their catalytic activity consequently. In this work, a pincer ruthenium-catalyzed heterocycle compatible alkoxycarbonylation of alkyl iodides has been developed. Benefitting from the pincer ligand, a variety of heterocycles, such as thiophenes, morpholine, unprotected indoles, pyrrole, pyridine, pyrimidine

  杂环中杂原子的电子对会与金属催化剂配位，从而降低甚至抑制其催化活性。在这项工作中，开发了一种钌催化的烷基碘化物的杂环相容性烷氧基羰基化反应。受益于钳配体，多种杂环，例如噻吩、吗啉、未保护的吲哚、吡咯、吡啶、嘧啶、呋喃、噻唑、吡唑、苯并噻二唑和三唑在这里是相容的。
• Compounds and their use
  申请人：Biovitrum

  公开号：US06593330B2

  公开（公告）日：2003-07-15

  A compound of the general formula (I): wherein R1, R2, X, Y and Z are as described in the specification.

  一种通式为（I）的化合物：其中R1、R2、X、Y和Z如规范所述。
• Pyrimidine compounds and their use
  申请人：Biovitrum AB

  公开号：US07247633B2

  公开（公告）日：2007-07-24

  A compound of the general formula (I): wherein R1, R2, X, Y and Z are as described in the specification.

  一种具有一般式(I)的化合物：其中R1、R2、X、Y和Z如规范中所述。
• RAULT S.; EFFI Y.; LANCELOT J. -CH.; ROBBA M., HETEROCYCLES, 24,(1986) N 4, 575-578
  作者：RAULT S.、 EFFI Y.、 LANCELOT J. -CH.、 ROBBA M.

  DOI：——

  日期：——