3-(2-甲酰基-1H-吡唑)丙腈 | 43036-05-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-(2-甲酰基-1H-吡唑)丙腈
• 中文别名: 3-(2-甲酰-1氢-吡咯并-1基)丙腈
• 英文名称: N-(2-Cyan-aethyl)-pyrrol-2-carbaldehyd
• 英文别名: 3-(2-Formyl-1H-Pyrrol-1-Yl)Propanenitrile；3-(2-formylpyrrol-1-yl)propanenitrile
• CAS: 43036-05-1
• 化学式: C₈H₈N₂O
• mdl: MFCD02180764
• 分子量: 148.164
• InChiKey: SUUQLYBKCBUSAR-UHFFFAOYSA-N

物化性质

• 沸点：
  130 °C
• 密度：
  1.07±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R20/21/22
• 海关编码：
  2933990090
• 安全说明：
  S36/37
• 储存条件：
  2-8°C

SDS

Name:	3-(2-Formyl-1H-pyrrol-1-yl)propanenitrile 97% Material Safety Data Sheet
Synonym:	N-(2-Cyanoethyl)pyrrole-2-carboxaldehyd
CAS:	43036-05-1

Section 1 - Chemical Product MSDS Name:3-(2-Formyl-1H-pyrrol-1-yl)propanenitrile 97% Material Safety Data Sheet
Synonym:N-(2-Cyanoethyl)pyrrole-2-carboxaldehyd

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
43036-05-1	3-(2-Formyl-1H-pyrrol-1-yl)propanenitr	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Air sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

---

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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

---

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.

---

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.

---

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 an inert atmosphere.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 43036-05-1: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Viscous liquid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 130 - 132 deg C @1mmHg
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: C8H8N2O
Molecular Weight: 148

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to air.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 43036-05-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Formyl-1H-pyrrol-1-yl)propanenitrile - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

---

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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 43036-05-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 43036-05-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 43036-05-1 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(2-甲酰基-1H-吡唑)丙腈 、 乙胺 在 magnesium sulfate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 18.0h， 生成 (E)-3-(2-((ethylimino)methyl)-1H-pyrrol-1-yl)propanenitrile
  参考文献：
  名称：

  磷-立酮环加成反应多取代环取代的咪唑合成

  摘要：

  据报道，由亚胺，酰氯和N- nosyl亚胺或拴合的腈新合成一锅的咪唑。该反应由亚膦酸酯PPh（邻苯二甲酰基）介导，并通过区域选择性环加成反应与原位生成的膦-慕尼黑酮1,3-偶极进行。这提供了直接从可用的底物上构建高度取代的多环咪唑和多环咪唑的有效途径，而无需金属催化剂，并且能够获得产品的多样性。

  DOI：

  10.1021/jo5028936
• 作为产物：
  描述：

  2-吡咯甲醛 、 3-溴丙腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.25h， 生成 3-(2-甲酰基-1H-吡唑)丙腈
  参考文献：
  名称：

  磷-立酮环加成反应多取代环取代的咪唑合成

  摘要：

  据报道，由亚胺，酰氯和N- nosyl亚胺或拴合的腈新合成一锅的咪唑。该反应由亚膦酸酯PPh（邻苯二甲酰基）介导，并通过区域选择性环加成反应与原位生成的膦-慕尼黑酮1,3-偶极进行。这提供了直接从可用的底物上构建高度取代的多环咪唑和多环咪唑的有效途径，而无需金属催化剂，并且能够获得产品的多样性。

  DOI：

  10.1021/jo5028936

文献信息

• Multicomponent Synthesis of Substituted and Fused-Ring Imidazoles via Phospha-münchnone Cycloaddition
  作者：Sara Aly、Mikhail Romashko、Bruce A. Arndtsen

  DOI：10.1021/jo5028936

  日期：2015.3.6

  A new, one-pot synthesis of imidazoles from imines, acid chlorides, and N-nosyl imines or tethered nitriles is reported. The reaction is mediated by the phosphonite PPh(catechyl) and proceeds via regioselective cycloaddition with an in situ-generated phospha-münchnone 1,3-dipole. This provides an efficient route to construct both highly substituted and polycyclic imidazoles directly from available

  据报道，由亚胺，酰氯和N- nosyl亚胺或拴合的腈新合成一锅的咪唑。该反应由亚膦酸酯PPh（邻苯二甲酰基）介导，并通过区域选择性环加成反应与原位生成的膦-慕尼黑酮1,3-偶极进行。这提供了直接从可用的底物上构建高度取代的多环咪唑和多环咪唑的有效途径，而无需金属催化剂，并且能够获得产品的多样性。