2-甲基-2-丁烯腈 | 4403-61-6

• 物质功能分类: 有机原料 - 腈类化合物
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 2-甲基-2-丁烯腈
• 中文别名: 2,3-二甲基丙烯腈
• 英文名称: 2-methyl-2-butene nitrile
• 英文别名: 2-Butenenitrile, 2-methyl-；2-methylbut-2-enenitrile
• CAS: 4403-61-6
• 化学式: C₅H₇N
• mdl: MFCD00037169
• 分子量: 81.1173
• InChiKey: IHXNSHZBFXGOJM-UHFFFAOYSA-N

物化性质

• 沸点：
  115-120 °C(lit.)
• 密度：
  0.810 g/mL at 20 °C(lit.)
• 闪点：
  -17 °C
• 物理描述：
  2-methyl-2-butenenitrile is a clear amber liquid. (NTP, 1992)
• 溶解度：
  less than 1 mg/mL at 72° F (NTP, 1992)
• 蒸汽压力：
  74.3 mm Hg at 75 °F ; 148.2 mm Hg at 111° F; 293.8 mm Hg at 149° F (NTP, 1992)
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  3.1
• 危险品标志：
  Xn,F
• 危险类别码：
  R20/22,R11
• 危险品运输编号：
  UN 3273 3/PG 2
• 海关编码：
  2926909090
• 包装等级：
  I
• 危险类别：
  3.1
• 安全说明：
  S16,S23,S36/37
• 危险性防范说明：
  P501,P261,P270,P240,P210,P233,P243,P241,P242,P271,P264,P280,P370+P378,P361+P364,P303+P361+P353,P301+P310+P330,P304+P340+P311,P403+P233,P403+P235,P405
• 危险性描述：
  H301+H311+H331,H225
• 储存条件：
  请将药品存放在避光、通风干燥的地方，并密封保存。

SDS

2-Methyl-2-butenenitrile Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 2-Methyl-2-butenenitrile

Revision number: 5

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS
Category 2
Flammable liquids
HEALTH HAZARDS
Category 3
Acute toxicity (Oral)
Acute toxicity (Dermal) Category 3
Category 3
Acute toxicity (Inhalation)
Skin corrosion/irritation Category 2
Category 2A
Serious eye damage/eye irritation
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Danger
Signal word
Hazard statements Highly flammable liquid and vapour
Toxic if swallowed, in contact with skin or if inhaled
Causes skin irritation
Causes serious eye irritation
Precautionary statements:
Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
[Prevention]
Keep container tightly closed.
Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary
measures against ignition by the static discharge and the spark.
Avoid breathing dust/fume/gas/mist/vapours/spray.
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear protective gloves and eye/face protection.
2-Methyl-2-butenenitrile

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Section 2. HAZARDS IDENTIFICATION
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing. Call a POISON CENTER or doctor/physician.
IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. Rinse
mouth.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
If skin irritation occurs: Get medical advice/attention.
Remove/Take off immediately all contaminated clothing.
Wash contaminated clothing before reuse.
Call a POISON CENTER or doctor/physician if you feel unwell.
[Storage] Store in a well-ventilated place. Keep container tightly closed.
Store locked up.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 2-Methyl-2-butenenitrile
Percent: >70.0%(GC)
CAS Number: 4403-61-6
Synonyms: 2-Cyano-2-butene , 1-Methyl-1-propenyl Cyanide
Chemical Formula: C5H7N

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Call a POISON CENTER or doctor/physician.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. Call a POISON CENTER or doctor/physician.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Immediately call a POISON CENTER or doctor/physician. Rinse mouth.
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, carbon dioxide.
media:
Unsuitable extinguishing Water (It may scatter and spread fire.)
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by
spraying with water. Eliminate all ignition sources if safe to do so.
When extinguishing fire, be sure to wear personal protective equipment.
Special protective
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Use extra personal protective equipment (self-contained breathing apparatus). Keep
Personal precautions,
protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
2-Methyl-2-butenenitrile

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Section 6. ACCIDENTAL RELEASE MEASURES
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an
containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding.
up: Adhered or collected material should be promptly disposed of, in accordance with
appropriate laws and regulations.
Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
hazards: case of a fire. Use spark-proof tools and explosion-proof equipment.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapour or mist. Keep away from heat/sparks/open flame/hot
surfaces. -No smoking. Take measures to prevent the build up of electrostatic
charge. Use explosion-proof equipment. Wash hands and face thoroughly after
handling.
Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol
will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Keep container tightly closed. Store in a cool, dark and well-ventilated place.
Storage conditions:
Store under inert gas.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Air-sensitive
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
air respirator, etc. Use respirators approved under appropriate government standards
and follow local and national regulations.
Hand protection: Impervious gloves.
Eye protection: Safety goggles. A face-shield, if the situation requires.
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Form: Clear
Colour: Colorless - Slightly pale yellow
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
Boiling point/range: 50°C/0.9kPa
Flash point: -17°C
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
0.82
Relative density:
Solubility(ies):
[Water] Slightly soluble
[Other solvents] No data available
2-Methyl-2-butenenitrile

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Conditions to avoid: Spark, Open flame, Static discharge
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: skn-rbt LDLo:200 mg/kg
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
No data available
NTP =
Reproductive toxicity: No data available
EM8312500
RTECS Number:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system but exert extra care in igniting as this material is
highly flammable. Observe all federal, state and local regulations when disposing of the substance

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Section 14. TRANSPORT INFORMATION
Hazards Class: 3: Flammable liquid.
Subsidiary risk: 6.1: Toxic substance.
UN-No: 3273
Proper shipping name: Nitriles, flammable, toxic, n.o.s.
Packing group: II

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.
2-Methyl-2-butenenitrile

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SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  (Z)-2-甲基-2-丁烯腈	(Z)-2-methyl-2-butenenitrile	20068-02-4	C5H7N	81.1173
  (E)-2-甲基-2-丁烯腈	tiglonitrile	30574-97-1	C5H7N	81.1173
  顺-2-戊烯腈	cis-2-pentenenitrile	25899-50-7	C5H7N	81.1173

反应信息

• 作为反应物：
  描述：

  2-甲基-2-丁烯腈 在 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以21%的产率得到4-氯-3-甲基苯甲醛
  参考文献：
  名称：

  具有Wnt信号通路抑制活性的杂环化合物及其应用

  摘要：

  本发明提供了一种具有Wnt信号通路抑制活性的杂环化合物。该杂环化合物及其药学上可接受的盐、同位素、异构体和晶型结构，具有通式I所示的结构：(I)。本发明还提供上述的具有Wnt信号通路抑制活性的杂环化合物的应用。本发明的具有Wnt信号通路抑制活性的杂环化合物，作为Wnt信号通路的有效拮抗剂，能够用于治疗或预防因Wnt信号通路失常引起的病症。

  公开号：

  CN105254613A
• 作为产物：
  描述：

  2-甲基-3-丁烯腈 在 aluminum oxide 作用下， 反应 18.0h， 以98%的产率得到2-甲基-2-丁烯腈
  参考文献：
  名称：

  （E，Z）-2-甲基-2-丁烯腈的区域选择性生物催化水解以生产（E）-2-甲基-2-丁烯酸

  摘要：

  酸性嗜酸杆菌72W腈水解酶催化（E，Z）-2-甲基-2-丁烯腈的区域选择性水解，仅产生（E）-2-甲基-2-丁烯酸，而未检测到（Z）-2-甲基-丁烯的转化。2-丁腈。在水溶液中以铵盐形式生成的（E）-2-甲基-2-丁烯酸易于与（Z）-2-甲基-2-丁烯腈分离，并以高收率和纯度分离。腈水合酶和若干的酰胺酶活性的组合丛毛单胞睾丸酮菌株还可用于生产的（高度选择性ê）-2-甲基-2-丁从（酸ê，ž）-2-甲基-2-丁腈。

  DOI：

  10.1016/j.tet.2003.10.120

文献信息

• Unlocking Mizoroki-Heck-Type Reactions of Aryl Cyanides Using Transfer Hydrocyanation as a Turnover-Enabling Step
  作者：Xianjie Fang、Peng Yu、Gabriele Prina Cerai、Bill Morandi

  DOI：10.1002/chem.201604061

  日期：2016.10.24

  strategy to turnover H‐MII‐X complexes has enabled both intra‐ and intermolecular Mizoroki–Heck (MH)‐type reactions of aryl cyanides that are challenging to realize under traditional, basic conditions. Initially, a cascade carbonickelation/MH reaction of 2‐cyanostyrenes was achieved using a key alkyne transfer hydrocyanation step. Mechanistic experiments supported the proposed catalytic cycle, including

  一种新的转移H-M II - X配合物的转移加氢官能化策略，使芳基氰化物的分子内和分子间Mizoroki-Heck（MH）型反应成为可能，这在传统的基本条件下很难实现。最初，使用关键的炔烃转移氢氰化步骤实现了2-氰基苯乙烯的级联羰基化/ MH反应。机械实验支持了拟议的催化循环，包括促成转移的转移氢氰化步骤。然后将反应性扩展至苄腈和苯乙烯的分子间MH反应。
• PYRIDINE DERIVATIVES AS S1P1/EDG1 RECEPTOR MODULATORS
  申请人：Bolli Martin

  公开号：US20110212998A1

  公开（公告）日：2011-09-01

  The invention relates to novel pyridine derivatives of formula (D, their preparation and their use as pharmaceutically active compounds. Said compounds particularly act as immunomodulating agents. Formula (I) wherein A represents and the other substituents are as defined in the claims.

  本发明涉及式（D）的新吡啶衍生物、它们的制备方法以及它们作为药物活性化合物的用途。所述化合物特别是作为免疫调节剂发挥作用。式（I）中，A代表，其他取代基如权利要求中所定义。
• [EN] NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS DE PYRIMIDINE-PYRIDINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2009109907A1

  公开（公告）日：2009-09-11

  The invention relates to novel pyrimidine-pyridine derivatives, their preparation and their use as pharmaceutically active compounds. Said compounds particularly act as immunomodulating agents. Formula I.

  本发明涉及新颖的嘧啶-吡啶衍生物、其制备方法及其作为药理活性化合物的应用。所述化合物特别作为免疫调节剂发挥作用。式I。
• 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES
  申请人：Aissaoui Hamed

  公开号：US20100016401A1

  公开（公告）日：2010-01-21

  The invention relates to 3-aza-bicyclo[3.1.0]hexane derivatives of formula (I) wherein A, B, n, X, and R 1 are as described in the description, and salts thereof, and their use as orexin receptor antagonists.

  这项发明涉及式(I)的3-aza-双环[3.1.0]己烷衍生物，其中A、B、n、X和R1如描述中所述，以及其盐，以及它们作为促进睡眠的荷尔蒙受体拮抗剂的用途。
• Method of producing nitrile compounds
  申请人：——

  公开号：US20040260112A1

  公开（公告）日：2004-12-23

  The present invention relates to the manufacture of nitrile compounds from unsaturated organic compounds by reaction with hydrogen cyanide. It relates more particularly to the manufacture of nitrile compounds of use in the synthesis of adiponitrile, an important chemical intermediate in the manufacture of major chemical compounds, such as hexamethylenediamine and &egr;-caprolactam. The invention provides a process for the manufacture of organic compounds comprising at least one nitrile functional group by carrying out a hydrocyanation reaction between hydrogen cyanide and an organic compound comprising at least one ethylenic unsaturation. This reaction is carried out in the presence of a catalytic system comprising a metal element chosen from the group consisting of nickel, platinum and palladium and an organophosphorus ligand, the reaction medium additionally comprising an ionic liquid in the liquid state at least at the temperature at which the hydrocyanation reaction is carried out.

  本发明涉及通过与氢氰酸反应从不饱和有机化合物制备腈化合物。更具体地，它涉及制备用于合成己二腈的腈化合物，己二腈是制造主要化学化合物如六亚甲基二胺和ε-己内酰胺的重要化学中间体。该发明提供了一种制备至少含有一个腈官能团的有机化合物的方法，通过在氢氰酸和至少含有一个乙烯不饱和度的有机化合物之间进行氢氰化反应来实现。该反应在催化系统的存在下进行，该催化系统包括从镍、铂和钯组成的金属元素和一个有机磷配体，反应介质另外还包括至少在进行氢氰化反应的温度下处于液态的离子液体。