己-2-烯二腈 | 13042-02-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 己-2-烯二腈
• 英文名称: 2-hexenedinitrile
• 英文别名: E/Z-1,4-Dicyano-but-1-en；1,4-dicyano-1-butene；1,4-dicyanobut-1-ene；1,4-dicyanobutene；Hexen-2-disaeure-1,6-dinitril；Hexen-2-disaeure-dinitril；hex-2-enedinitrile
• CAS: 13042-02-9
• 化学式: C₆H₆N₂
• 分子量: 106.127
• InChiKey: ZQOHAQBXINVHHC-UHFFFAOYSA-N

物化性质

• 熔点：
  74 °C(Solv: ethanol (64-17-5))
• 沸点：
  189.03°C (rough estimate)
• 密度：
  1.0680 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  2

SDS

Name:	2-Hexenedinitrile Material Safety Data Sheet
Synonym:
CAS:	13042-02-9

Section 1 - Chemical Product MSDS Name:2-Hexenedinitrile Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13042-02-9	2-Hexenedinitrile		235-914-0

Hazard Symbols: XN
Risk Phrases: 22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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 extinguishing media most appropriate for the surrounding fire.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13042-02-9: 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: Not available.
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: NC(CH2)2CH=CHCCN
Molecular Weight: 106.13

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13042-02-9: MP6747500 LD50/LC50:
CAS# 13042-02-9: Oral, rat: LD50 = 380 mg/kg; Skin, rabbit: LD50 = >5010 mg/kg.
Carcinogenicity:
2-Hexenedinitrile - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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: 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

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 13042-02-9: No information available.
Canada
CAS# 13042-02-9 is listed on Canada's NDSL List.
CAS# 13042-02-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13042-02-9 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  己-2-烯二腈 在 钯 作用下， 生成 己二腈
  参考文献：
  名称：

  Hydrogenation of dicyanobutene in the presence of a neutralized palladium catalyst

  摘要：

  公开号：

  US02749359A1
• 作为产物：
  描述：

  丙烯腈 在 Ru(III)Cl₂ 、 氢气 作用下， 生成 己-2-烯二腈
  参考文献：
  名称：

  Oehme, G.; Pracejus, H., Journal fur praktische Chemie (Leipzig 1954), 1980, vol. 322, # 5, p. 798 - 808

  摘要：

  DOI：

文献信息

• Improvement of Catalyst Activity in the Ru-catalyzed Dimerization of Acrylonitrile by Using Diphenyl Ether as a Solvent
  作者：Kohichi Kashiwagi、Ryoji Sugise、Toshihiro Shimakawa、Tunao Matuura

  DOI：10.1246/cl.2007.1384

  日期：2007.11.5

  For the catalyst system of ruthenium and carboxylic acid, which is useful for the efficient tail-to-tail dimerization of acrylonitrile, the TON increases as the ruthenium catalyst concentration is decreased. Furthermore, the addition of aromatic solvents of equal volume to that of acrylonitrile improves the catalyst activity. Especially, the use of diphenyl ether leads to a 1.7 time improvement of the TON.

  钌和羧酸催化剂体系适用于丙烯腈的高效尾对尾二聚化反应，随着钌催化剂浓度的降低，催化活性增加。此外，加入与丙烯腈体积相等的芳烃溶剂也能提高催化剂的活性。尤其是二苯醚的使用，可将吨腈催化活性提高 1.7 倍。
• Linear Relationship between Activity of a New Ru-catalyst and Acidity of Substituted Benzoic Acids in the Dimerization of Acrylonitrile
  作者：Kohichi Kashiwagi、Ryoji Sugise、Toshihiro Shimakawa、Tunao Matuura、Masashi Shirai

  DOI：10.1246/cl.2006.186

  日期：2006.2

  and carboxylic acid is useful for the tail-to-tail dimerization of acrylonitrile, proceeding without the formation of undesired by-product propionitrile. Carboxylic acids having pK a 3.5-5 are suitable as co-catalysts for the dimerization of acrylonitrile. The relationship between the logarithm of the relative rate in the dimer formation and the pK a of m- and p-substituted benzoic acids (Bronsted plot)

  一种使用钌和羧酸的新型催化剂体系可用于丙烯腈的尾对尾二聚反应，在进行过程中不会形成不需要的副产物丙腈。pKa为3.5-5的羧酸适合作为丙烯腈二聚反应的助催化剂。二聚体形成的相对速率的对数与间位和对位取代的苯甲酸的 pKa（布朗斯台德图）之间的关系是线性的（R 2 = 0.946），斜率为 -0.199。羧酸的作用可以被认为是中间 Ru 络合物的碳 - 钌键的质子分解中的有效质子化。
• The Preparation of β-Aminoglutaric Acid and β-Aminoadipic Acid
  作者：Henry Feuer、William A. Swarts

  DOI：10.1021/ja01625a073

  日期：1955.10
• Fleury,J.-P. et al., Bulletin de la Societe Chimique de France, 1963, p. 391 - 398
  作者：Fleury,J.-P. et al.

  DOI：——

  日期：——
• US2532311
  申请人：——

  公开号：——

  公开（公告）日：——