1071-36-9

• 常用中文名：氰基乙酸钠
• 常用英文名：sodium cyanoacetate
• CAS号：1071-36-9
• 分子式：C₃H₂NNaO₂
• 分子量：107.04300
• 相关类别： 无机化工 无机盐 氰化物、氰氧化物及氰络合物
• 发布时间：2018-03-19 08:00:00
• 更新时间：2024-01-04 17:53:18

• 用于人工合成咖啡因。

名称

• 中文名: 氰基乙酸钠
• 英文名: sodium,2-cyanoacetate
• 英文别名: sodium 2-cyanoacetate; Natrium-cyanacetat; EINECS 213-991-1; Sodium cyanoacetate; cyanoacetate sodium; cyanoacetic acid sodium salt; sNxhGLMAI[ZZp@

物化性质

• 密度: 1.32
• 沸点: 100 °C
• 分子式: C₃H₂NNaO₂
• 分子量: 107.04300
• 闪点: 107.8ºC
• 精确质量: 106.99800
• PSA: 63.92000
• 蒸汽压: 7.55E-05mmHg at 25°C
• 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。

• 稳定性: 常温常压下稳定，避免与强氧化剂接触。 与强氧化剂，强还原剂，强酸，强碱反应。
• 分子结构:

  1、摩尔折射率：无可用的

  2、摩尔体积（cm³/mol）：无可用的

  3、等张比容（90.2K）：无可用的

  4、表面张力（dyne/cm）：无可用的

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：无可用的

  7、单一同位素质量：106.998323 Da

  8、标称质量：107 Da

  9、平均质量：107.0432 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积63.9

  7.重原子数量:7

  8.表面电荷:0

  9.复杂度:103

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:2

• 更多:

  1. 性状：棕黑色液体

  2. 密度（g/mL,25℃）：1.32

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：100

  6. 沸点（ºC,11mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,55ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

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 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. 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. 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: 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. 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. 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. 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. 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 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. 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. 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. 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. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 1、急性毒性：小鼠经腹腔LD50：5700mg/kg； 生态学数据: 对环境有危害，对水体有污染，禁止进入水体。

安全

• 危害码 (欧洲): F,Xi
• 风险声明 (欧洲): R11:Highly Flammable. R36/37/38:Irritating to eyes, respiratory system and skin .
• 安全声明 (欧洲): 24/25
• 危险品运输编码: UN 2347 3/PG 2
• WGK德国: 3
• 包装等级: II
• 危险类别: 3.1
• 海关编码: 29309070

合成路线

372-09-8 ~97% 1071-36-9

文献：Angewandte Chemie - International Edition, , vol. 50, # 19 p. 4470 - 4474

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海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%