13036-19-6

• 常用中文名：4-[(4-甲氧基苯亚甲基)氨基]氰苯
• 常用英文名：4-[(4-methoxybenzylidene)amino]benzonitrile
• CAS号：13036-19-6
• 分子式：C₁₅H₁₂N₂O
• 分子量：236.26900
• 发布时间：2018-02-19 08:00:00
• 更新时间：2024-04-05 22:48:09
• 席夫碱 [液晶(LC)材料]

名称

• 中文名: p-甲氧基苄烯-p-氰基苯胺
• 英文名: 4-[(4-methoxybenzylidene)amino]benzonitrile
• 中文别名: 4-[(4-甲氧基苯亚甲基)氨基]氰苯; 4-[(4-甲氧亚苄基)氨基]苄腈
• 英文别名: P-METHOXYBENZYLIDENE P-CYANOANILINE; 4-(4-Methoxybenzylidene)-4-cyanoaniline; p-Anisylidene-p-cyanoaniline; 4'-METHOXYBENZYLIDENEAMINOBENZONITRILE; 4-(p-Anisalamino)benzonitrile; 4-[(p-Anisylidene)amino]benzonitrile

物化性质

• 密度: 1.05g/cm3
• 沸点: 419.6ºC at 760mmHg
• 分子式: C₁₅H₁₂N₂O
• 分子量: 236.26900
• 闪点: 207.5ºC
• 精确质量: 236.09500
• PSA: 45.38000
• LogP: 3.31748
• 外观性状: 极淡的黄色 -浅黄色晶体 -粉末
• 蒸汽压: 3.01E-07mmHg at 25°C
• 折射率: 1.562
• 储存条件: 室温，干燥
• 分子结构:

  1、 摩尔折射率：72.74

  2、 摩尔体积（m³/mol）：224.1

  3、 等张比容（90.2K）：562.4

  4、 表面张力（dyne/cm）：39.6

  5、 极化率（10^-24cm³）：28.84

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.9

  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:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积45.4

  7.重原子数量:18

  8.表面电荷:0

  9.复杂度:315

  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:1

• 更多:

  1. 性状：未确定。

  2. 密度（g/mL, 25 ℃ ）：未确定

  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）：未确定

  6. 沸点（ºC，18mmHg）：未确定

  7. 折射率：未确定

  8. 闪点（ºF）：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（20ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：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

4-[(4-Methoxybenzylidene)amino]benzonitrile Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:4-[(4-Methoxybenzylidene)amino]benzonitrile Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified HEALTH HAZARDS Acute toxicity (Oral)Category 4 Category 2 Skin corrosion/irritation Serious eye damage/eye irritationCategory 2A Not classified ENVIRONMENTAL HAZARDS GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordWarning Hazard statementsHarmful 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: Call a POISON CENTER or doctor/physician if you feel unwell. 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. [Disposal]Dispose of contents/container through a waste management company authorized by the local government. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:4-[(4-Methoxybenzylidene)amino]benzonitrile >98.0%(T) Percent: CAS Number:13036-19-6 Section3. COMPOSITION/INFORMATION ON INGREDIENTS Synonyms:4-(p-Anisalamino)benzonitrile , 4-[(p-Anisylidene)amino]benzonitrile , N-(p- Anisylidene)-4-cyanoaniline , 4-(4-Methoxybenzylidene)-4-cyanoaniline Chemical Formula:C15H12N2O Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Get medical advice/attention if you feel unwell. Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of 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:Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth. Protection of first-aiders:A rescuer should wear personal protective equipment, such as rubber gloves and air- tight goggles. Section5. FIRE-FIGHTING MEASURES Dry chemical, foam, water spray, carbon dioxide. Suitable extinguishing 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 protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Personal precautions,Use personal protective equipment. Keep people away from and upwind of spill/leak. protective equipment and Entry to non-involved personnel should be controlled around the leakage area by emergency procedures: roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent dispersion of dust. Wash hands and face thoroughly after handling. Use a local exhaust if dust 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 locked up. Store away from incompatible materials such as oxidizing agents. Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Install a closed system or local exhaust as possible so that workers should not be Engineering controls: exposed directly. Also install safety shower and eye bath. Personal protective equipment Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Respiratory protection: Dust 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. Section9. PHYSICAL AND CHEMICAL PROPERTIES Solid Physical state (20°C): Form:Crystal- Powder Colour:Very pale yellow - Pale yellow Odour:No data available pH: No data available Melting point/freezing point:No data available Boiling point/range:No data available Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:No data available Solubility(ies): [Water]No data available [Other solvents] Soluble:Methanol Section10. STABILITY AND REACTIVITY Stable under proper conditions. Chemical stability: Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx) products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available No data available Crustacea: Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobility in soil No data available Log Pow: Soil adsorption (Koc):No data available Section12. ECOLOGICAL INFORMATION Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Hazards Class:Does not correspond to the classification standard of the United Nations Not listed UN-No: Section15. 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

安全

• 海关编码: 2926909090

合成路线

123-11-5 873-74-5 ~95% 13036-19-6

文献：Hosseini-Sarvari, Mona Chinese Chemical Letters, 2011 , vol. 22, # 5 p. 547 - 550

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%