sodium cyanoacetate | 1071-36-9

• 物质功能分类: 无机化工 - 无机盐 - 氰化物、氰氧化物及氰络合物
• 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
• 英文名称: sodium cyanoacetate
• 英文别名: sodium 2-cyanoacetate；cyanoacetic acid sodium salt；sodium;2-cyanoacetate
• CAS: 1071-36-9
• 化学式: C₃H₂NO₂*Na
• 分子量: 107.044
• InChiKey: JAUCIKCNYHCSIR-UHFFFAOYSA-M

物化性质

• 沸点：
  100 °C
• 密度：
  1.32
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  -4.35
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  63.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 海关编码：
  29309070
• 危险品标志：
  F,Xi
• 危险类别码：
  R36/37/38,R11
• WGK Germany：
  3
• 包装等级：
  II
• 危险类别：
  3.1
• 危险品运输编号：
  UN 2347 3/PG 2
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H302,H319
• 储存条件：
  储存于阴凉、通风的库房。远离火种、热源。应与氧化剂、还原剂、酸类、碱类分开存放，切忌混储。配备相应品种和数量的消防器材。储区应备有泄漏应急处理设备和合适的收容材料。

SDS

Name:	Sodium Cyanoacetate 50 wt% Aqueous Solution Material Safety Data Sheet
Synonym:	None Known
CAS:	1071-36-9

Section 1 - Chemical Product MSDS Name:Sodium Cyanoacetate 50 wt% Aqueous Solution Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1071-36-9	Sodium Cyanoacetate	50%	213-991-1

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use agent most appropriate to extinguish 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1071-36-9: CAS# 7732-18-5: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Liquid
Color: clear amber
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 100 deg C @ 760.00mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: miscible
Specific Gravity/Density: 1.3200g/cm3
Molecular Formula: C3H2NaNO2
Molecular Weight: 107.04

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, acetonitrile.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1071-36-9 unlisted.
CAS# 7732-18-5: ZC0110000 LD50/LC50:
Not available.
CAS# 7732-18-5: Oral, rat: LD50 = >90 mL/kg.
Carcinogenicity:
Sodium Cyanoacetate - Not listed by ACGIH, IARC, or NTP.
Water - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 1071-36-9: No information available.
CAS# 7732-18-5: No information available.
Canada
CAS# 7732-18-5 is listed on Canada's DSL List.
CAS# 1071-36-9 is not listed on Canada's Ingredient Disclosure List.
CAS# 7732-18-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1071-36-9 is not listed on the TSCA inventory.
It is for research and development use only.
CAS# 7732-18-5 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

制备方法： 用于人工合成咖啡因。

用途简介： 暂无具体描述。

用途： 用于人工合成咖啡因。

反应信息

• 作为反应物：
  描述：

  sodium cyanoacetate 在 1H-苯并咪唑-2-硫醇 、 盐酸 作用下， 以 水 为溶剂， 以99.4 %的产率得到氰乙酸
  参考文献：
  名称：

  一种氰乙酸的制备方法

  摘要：

  本发明提供一种氰乙酸的制备方法，所述制备方法包括如下步骤：（1）将含巯基化合物与氰乙酸钠混合，进行预处理，得到预处理液；（2）将步骤（1）得到的预处理液与酸性物质进行酸化反应，得到氰乙酸配合物；所述氰乙酸配合物分解，得到所述氰乙酸。含巯基化合物中的巯基为亲核供体，可以和底物氰乙酸钠中的氰基形成共价键，起到保护氰基的作用，使反应生成的氰乙酸在后续脱水过程中不易分解，有助于提高氰乙酸的收率；同时，该物质不与水互溶，加入后可减少氯化钠对氰乙酸的包裹，既提高了氯化钠的纯度，又提高了氰乙酸的收率。

  公开号：

  CN116730866A
• 作为产物：
  描述：

  氰乙酸乙酯 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以93%的产率得到sodium cyanoacetate
  参考文献：
  名称：

  一种奈妥吡坦中间体的合成方法

  摘要：

  本发明公开了一种奈妥吡坦中间体的合成方法，是将氰基乙酸盐与3,5‑双三氟甲基卤代苯溶于溶剂中在钯催化剂与有机磷配体的作用下发生脱羧氰甲基化反应得到2‑(3,5‑双三氟甲基苯基)乙腈，而后通过碱转化氰基为羧基得到2‑(3,5‑双三氟甲基苯基)乙酸，再与甲基化试剂反应得到目标产物。本发明提供的合成中间体的方法操作简单，且原料便宜易得，合成容易，不会发生副反应，具有较高的产率。

  公开号：

  CN105601495B
• 作为试剂：
  描述：

  氰乙酸 、 邻硝基苯甲醛 在 乙醇 、 aniline hydrochloride 、 sodium cyanoacetate 作用下， 生成 seq-trans-β--α-cyan-acrylsaeure
  参考文献：
  名称：

  McRae; Hopkins, Canadian Journal of Research, 1932, vol. 7, p. 248,255

  摘要：

  DOI：

文献信息

• 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。
• [EN] FUSED FURANS FOR THE TREATMENT OF HEPATITIS C<br/>[FR] FURANES FUSIONNÉS POUR LE TRAITEMENT DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014159559A1

  公开（公告）日：2014-10-02

  The disclosure provides compounds of formula I or II, including their salts, as well as compositions and methods of using the compounds. The compounds have activity against hepatitis C virus (HCV) and may be useful in treating those infected with HCV. [

  本公开提供了公式I或II的化合物，包括它们的盐，以及使用这些化合物的组合物和方法。这些化合物对丙型肝炎病毒（HCV）具有活性，可能对治疗HCV感染者有益。
• Isoindoline, azaisoindoline, dihydroindenone and dihydroazaindenone inhibitors of Mnk1 and Mnk2
  申请人：eFFECTOR THERAPEUTICS, INC.

  公开号：US10112955B2

  公开（公告）日：2018-10-30

  The present invention provides synthesis, pharmaceutically acceptable formulations and uses of compounds in accordance with Formula I, or a stereoisomer, tautomer or pharmaceutically acceptable salt thereof. For Formula I compounds A1, A2, A3, A4, A5, W1, Y, R1, R2, R3, R4, R5, R6a, R6b, R7, R8, R8a, R8b, R9, R9a, R9b, and R10 and subscript “n” are as defined in the specification. The inventive Formula I compounds are inhibitors of Mnk and find utility in any number of therapeutic applications, including but not limited to treatment of inflammation and various cancers.

  本发明提供了根据式I合成的化合物、药用可接受的配方和用途，或其立体异构体、互变异构体或药用可接受的盐。 对于式I中的化合物A1、A2、A3、A4、A5、W1、Y、R1、R2、R3、R4、R5、R6a、R6b、R7、R8、R8a、R8b、R9、R9a、R9b和R10以及下标“n”，如规范中所定义。创新的式I化合物是Mnk的抑制剂，并在许多治疗应用中发挥作用，包括但不限于治疗炎症和各种癌症。
• [EN] NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES<br/>[FR] COMPOSÉS TRICYCLIQUES INNOVANTS SERVANT D'INHIBITEURS D'ENZYMES IDH MUTANTES
  申请人：MERCK SHARP & DOHME

  公开号：WO2016089797A1

  公开（公告）日：2016-06-09

  The present invention is directed to tricyclic compounds of formula (I) which are inhibitors of one or more mutant IDH enzymes: (I). The present invention is also directed to uses of the tricyclic compounds described herein in the potential treatment or prevention of cancers in which one or more mutant IDH enzymes are involved. The present invention is also directed to compositions comprising these compounds. The present invention is also directed to uses of these compositions in the potential prevention or treatment of such cancers.

  本发明涉及式(I)的三环化合物，该化合物是野生型异柠檬酸脱氢酶（IDH）抑制剂：(I)。本发明还涉及将此处描述的三环化合物用于潜在治疗或预防涉及一个或多个突变IDH酶的癌症。本发明还涉及包含这些化合物的组合物。本发明还涉及将这些组合物用于潜在预防或治疗此类癌症。
• Coordination modes of the cyanoacetate ion; silver(I) and bis(η-cyclopentadineyl)tatinium(IV) cyanoacetates. X-ray crystal structures of [Ag(NCCH2CO2)] and [TiCp2(NCCH2CO2)2]
  作者：Dennis A Edwards、Mary F Mahon、Timothy J Paget

  DOI：10.1016/0277-5387(96)00272-0

  日期：——

  an individual cyanoacetate anion is O , O ′, N -bonded to three different silver centres. EHMO calculations suggest weak direct metal-metal interactions can result from the mixing of metal s and p orbitals into the d 10 shells. Reactions of silver(I) or sodium cyanoacetates with [(η-C 5 H 5 ) 2 TiCl 2 ] afford the bis(cyanoacetato) complex [(η-C 5 H 5 ) 2 Ti(O 2 CCH 2 CN) 2 ] which has a solid state

  摘要聚合的氰基乙酸银（I）包含经典的双（羧基-O，O'）桥联的金属二聚体阵列，其中，每对相邻的金属原子被顺-顺式构象的共平面羧酸酯基团双桥。这些二聚体单元通过所有氰基氮原子与相邻二聚体单元的银原子的末端连接而延伸到聚合物链中。以这种方式，单个的氰基乙酸根阴离子为O，O'，N键合至三个不同的银中心。EHMO计算表明，金属s和p轨道混合到d 10壳层中可能导致金属与金属之间的直接弱相互作用。银（I）或氰基乙酸钠与[（η-C5 H 5）2 TiCl 2]的反应得到双（氰基乙酸根）络合物[（η-C5 H 5）2 Ti（O 2 CCH 2 CN）2]具有固态结构，其中包含O-不相同的羧酸盐基团，氰基氮原子不与金属键合。该化合物也可以由[（η-C5 H 5）2 Ti（CH 3）2]和氰基乙酸制备。