2-氰基丙酸乙酯 | 1572-99-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-氰基丙酸乙酯
• 英文名称: ethyl 2-cyanopropionate
• 英文别名: ethyl 2-cyanopropanoate
• CAS: 1572-99-2
• 化学式: C₆H₉NO₂
• mdl: MFCD00013812
• 分子量: 127.143
• InChiKey: MIHRVXYXORIINI-UHFFFAOYSA-N

物化性质

• 沸点：
  193 °C
• 密度：
  1,01 g/cm3
• 闪点：
  96°C

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1
• 安全说明：
  S23,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 危险品运输编号：
  UN 3276
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P301+P310,P305+P351+P338
• 危险性描述：
  H301,H315,H319
• 储存条件：
  室温

SDS

Ethyl 2-Cyanopropionate Revision number: 5
SAFETY DATA SHEET

---

Section 1. IDENTIFICATION
Product name: Ethyl 2-Cyanopropionate

Revision number: 5

---

Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Acute toxicity (Oral) Category 3
Category 2
Skin corrosion/irritation
Serious eye damage/eye irritation Category 2A
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Danger
Hazard statements Toxic if swallowed
Causes skin irritation
Causes serious eye irritation
Precautionary statements:
Do not eat, drink or smoke when using this product.
[Prevention]
Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
[Response] 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: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.
[Storage] Store locked up.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Ethyl 2-Cyanopropionate
Components:
Ethyl 2-Cyanopropionate

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Percent: >95.0%(GC)
CAS Number: 1572-99-2
Synonyms: 2-Cyanopropionic Acid Ethyl Ester
Chemical Formula: C6H9NO2

---

Section 4. FIRST AID MEASURES
Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Inhalation:
Get medical advice/attention if you feel unwell.
Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
Skin contact:
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
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.

---

Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Unsuitable extinguishing Solid streams of water
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: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

---

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.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.

---

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. 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
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store under inert gas.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Air-sensitive
Ethyl 2-Cyanopropionate

---

Section 7. HANDLING AND STORAGE
Packaging material: Comply with laws.

---

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.

---

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: 193°C
Flash point: 96°C
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
1.01
Relative density:
Solubility(ies):
[Water] No data available
[Other solvents] No data available

---

Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Chemical stability:
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents, Acids, Bases
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Cyanide
products:

---

Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
NTP = No data available
Reproductive toxicity: No data available

---

Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
No data available
Crustacea:
Algae: No data available
Persistence / degradability: No data available
Ethyl 2-Cyanopropionate

---

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

---

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. Observe all federal, state and local regulations when
disposing of the substance.

---

Section 14. TRANSPORT INFORMATION
6.1: Toxic substance.
Hazards Class:
UN-No: 3276
Nitriles, liquid, toxc, n.o.s.
Proper shipping name:
Packing group: III

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氰基丙酸乙酯 在 硫酸 、 溶剂黄146 、 铂 作用下， 生成 3-氨基异丁酸
  参考文献：
  名称：

  Growth Effects of α-Methyl Homologs of Pantothenic Acid and β-Alanine

  摘要：

  DOI：

  10.1021/ja01247a021
• 作为产物：
  描述：

  氰基丙烯酸乙酯 在 hydrotalcite-supported palladium nanoparticles 、 钯 氢气 作用下， 以 甲苯 为溶剂， 60.0 ℃ 、101.32 kPa 条件下， 反应 1.0h， 生成 2-氰基丙酸乙酯
  参考文献：
  名称：

  使用水滑石负载的金属物质作为多功能固体催化剂，环保型一锅法合成α-烷基腈。

  摘要：

  通过处理碱性层状双氢氧化物，水滑石（HT，Mg（6）Al（2）（OH）（ 16）CO（3））与RuCl（3）n H（2）O和K（2）[PdCl（4）]水溶液分别使用表面浸渍法。通过X射线衍射，能量色散X射线，电子顺磁共振和X射线吸收精细结构光谱分析，证明了Ru（IV）单体已接枝到HT的表面。同时，在减少表面分离的Pd（II）种类之后，通过透射电子显微镜分析在Pd（纳米）/ HT表面上观察到平均直径为约70A的高度分散的Pd纳米团簇。这些水滑石负载的金属催化剂可通过由金属催化的氧化和还原组成的串联反应，以及由HT的碱位促进的羟醛反应，有效地促进各种腈与伯醇或羰基化合物的α-烷基化反应。在这些催化的α-烷基化反应中，均质的碱是不必要的，唯一的副产物是水。另外，这些催化剂体系适用于戊二腈衍生物的一锅法合成。

  DOI：

  10.1002/chem.200600317

文献信息

• [EN] BICYCLIC HETEROARYL UREA, THIOUREA, GUANIDINE AND CYANOGUANIDINE COMPOUNDS AS TRKA KINASE INHIBITORS<br/>[FR] COMPOSÉS D'HÉTÉROARYLE URÉE, THIOURÉE,GUANIDINE ET CYANOGUANIDINE EN TANT QU'INHIBITEURS DE LA KINASE TRKA
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2014078408A1

  公开（公告）日：2014-05-22

  Compounds of Formula I or stereoisomers, tautomers, or pharmaceutically acceptable salts, solvates or prodrugs thereof, wherein Ring A, Ring C and X are as defined herein, are inhibitors of TrkA kinase and are useful in the treatment of diseases which can be treated with a TrkA kinase inhibitor such as pain, cancer, inflammation/inflammatory diseases, neurodegenerative diseases, certain infectious diseases, Sjogren's syndrome, endometriosis, diabetic peripheral neuropathy, prostatitis and pelvic pain syndrome.

  式I化合物或其立体异构体、互变异构体或药学上可接受的盐、溶剂合物或前药，其中环A、环C和X如本文所定义，是TrkA激酶的抑制剂，并且在治疗可以用TrkA激酶抑制剂治疗的疾病中具有用处，如疼痛、癌症、炎症/炎症性疾病、神经退行性疾病、某些传染病、干燥综合征、子宫内膜异位症、糖尿病周围神经病变、前列腺炎和盆腔疼痛综合征。
• N-aryl-2-oxazolidinone-5-carboxamides and their derivatives
  申请人：——

  公开号：US20040147760A1

  公开（公告）日：2004-07-29

  The present invention provides antibacterial agents having the formulae I, II, and III described herein.

  本发明提供了具有以下式I、II和III的抗菌剂。
• Synthesis and Pharmacological Evaluation of Noncatechol G Protein Biased and Unbiased Dopamine D1 Receptor Agonists
  作者：Pingyuan Wang、Daniel E. Felsing、Haiying Chen、Sweta R. Raval、John A. Allen、Jia Zhou

  DOI：10.1021/acsmedchemlett.9b00050

  日期：2019.5.9

  recruitment in HEK293 cells. Here, we report the chemical synthesis, pharmacological evaluation, and molecular docking studies leading to the identification of two novel noncatechol D1R agonists that are a subnanomolar potent unbiased ligand 19 (PW0441) and a nanomolar potent complete G protein biased ligand 24 (PW0464), respectively. These novel D1R agonists provide important tools to study D1R activation and

  非儿茶酚杂环化合物最近被发现是具有优越药代动力学特性的强效和选择性 G 蛋白偏向多巴胺 1 受体 (D1R) 激动剂。为了确定以 G 蛋白或 β-arrestin 信号偏倚为中心的构效关系，围绕先导化合物 5 (PF2334) 的三个芳香药效团采用了系统的药物化学，生成了一系列新分子，这些分子在 D1R Gs- HEK293 细胞中依赖 cAMP 信号传导和 β-抑制蛋白募集。在这里，我们报告了化学合成、药理学评估和分子对接研究，这些研究导致了两种新型非儿茶酚 D1R 激动剂的鉴定，它们是亚纳摩尔强效无偏配体 19 (PW0441) 和纳摩尔强效完全 G 蛋白偏向配体 24 (PW0464)，分别。
• Synthesis of α-Aryl Nitriles through Palladium-Catalyzed Decarboxylative Coupling of Cyanoacetate Salts with Aryl Halides and Triflates
  作者：Rui Shang、Dong-Sheng Ji、Ling Chu、Yao Fu、Lei Liu

  DOI：10.1002/anie.201006763

  日期：2011.5.2

  Worth its salt: The palladium‐catalyzed decarboxylative coupling of the cyanoacetate salt as well as its mono‐ and disubstituted derivatives with aryl chlorides, bromides, and triflates is described (see scheme). This reaction is potentially useful for the preparation of a diverse array of α‐aryl nitriles and has good functional group tolerance. S‐Phos=2‐(2,6‐dimethoxybiphenyl)dicyclohexylphosphine)

  值得其盐：描述了氰基乙酸盐及其与芳基氯化物，溴化物和三氟甲磺酸酯的钯催化的脱羧偶联反应（参见方案）。该反应对于制备各种α-芳基腈具有潜在的实用性，并具有良好的官能团耐受性。S-Phos = 2-（（2,6-二甲氧基联苯）二环己基膦），Xant-Phos = 4,5-双（二苯基膦基）-9,9-二甲基x吨。
• New Stable<i>N</i>-H Oxaziridines - Synthesis and Reactivity
  作者：Sylvain Blanc、Céline A. C. Bordogna、Benjamin R. Buckley、Mark R. J. Elsegood、Philip C. Bulman Page

  DOI：10.1002/ejoc.200901029

  日期：2010.2

  A number of stable new N-H oxaziridines have been designed and prepared, and their reactivity as electrophilic sources of nitrogen investigated. 3-tert-Butyl-3-phenyloxaziridine is the most efficient and stable and has potential for use as a general reagent for this purpose.

  已经设计和制备了许多稳定的新型 NH 氧氮杂环丙烷，并研究了它们作为氮的亲电源的反应性。3-tert-Butyl-3-phenyloxaziridine 是最有效和最稳定的，有潜力用作通用试剂。