13816-33-6

• 常用中文名：4-异丙基苯甲腈
• 常用英文名：cuminyl nitrile
• CAS号：13816-33-6
• 分子式：C₁₀H₁₁N
• 分子量：145.20100
• 相关类别： 香精与香料 合成香料 含卤、含硫、含氮化合物 含氮化合物
• 发布时间：2018-09-05 12:21:02
• 更新时间：2024-01-07 17:13:31
• 下载msds

名称

• 中文名: 4-异丙基苯甲腈
• 英文名: 4-Isopropylbenzonitrile
• 中文别名: 枯茗腈; 4-异丙基苯甲酰腈
• 英文别名: MFCD00052966; 4-ISOPROPYLBENZONITRILE; 4-propan-2-ylbenzonitrile; EINECS 237-492-3

物化性质

• 密度: 0.96 g/cm3
• 沸点: 88-90ºC (5 torr)
• 熔点: 51.5°C (estimate)
• 分子式: C₁₀H₁₁N
• 分子量: 145.20100
• 闪点: 93.6ºC
• 精确质量: 145.08900
• PSA: 23.79000
• LogP: 2.68168
• 外观性状: 无色液体
• 蒸汽压: 0.0623mmHg at 25°C
• 折射率: 1.518
• 储存条件:

  常温密闭，阴凉通风干燥

• 稳定性:

  常温常压下稳定

  避免的物料 氧化物
• 分子结构:

  1、 摩尔折射率：45.18

  2、 摩尔体积（m³/mol）：149.8

  3、 等张比容（90.2K）：369.3

  4、 表面张力（dyne/cm）：36.9

  5、 极化率（10^-24cm³）：17.91

• 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:1

  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23.8

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:155

  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：液体

  2. 密度（g/mL,25/4℃）：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,5.2kPa）：88-90

  7. 折射率：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,25ºC）：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

Name: 4-Isopropylbenzonitrile 95+% Material Safety Data Sheet Synonym: CAS: 13816-33-6 Section 1 - Chemical Product MSDS Name:4-Isopropylbenzonitrile 95+% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 13816-33-6 4-Isopropylbenzonitrile 95+% 237-492-3 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Harmful if inhaled. May cause respiratory tract irritation. Chronic: Not available. 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. Ingestion: Get medical aid. Wash mouth out with 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. 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. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 13816-33-6: Personal Protective Equipment Eyes: Not available. 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: colorless Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 88 - 90 deg C @5mmHg Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C10H11N Molecular Weight: 145 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Acids, bases, oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 13816-33-6: DI4650000 LD50/LC50: CAS# 13816-33-6: Draize test, rabbit, skin: 500 mg/24H Moderate; Oral, rat: LD50 = 3900 mg/kg; Skin, rabbit: LD50 = >5 gm/kg. Carcinogenicity: 4-Isopropylbenzonitrile - 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 No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 13816-33-6: No information available. Canada CAS# 13816-33-6 is listed on Canada's DSL List. CAS# 13816-33-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 13816-33-6 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： 大鼠口经LD50：3900mg/kg；小鼠皮经LD50：＞5mg/kg；缓慢地刺激小鼠皮肤：500mg/24H。 主要的刺激性影响： 在皮肤上面：刺激皮肤和粘膜； 在眼睛上面：刺激的影响；没有已知的敏化影响。 生态学数据: 通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。 CHEMICAL IDENTIFICATION RTECS NUMBER : DI4650000 CHEMICAL NAME : Benzonitrile, p-isopropyl- CAS REGISTRY NUMBER : 13816-33-6 BEILSTEIN REFERENCE NO. : 1932883 LAST UPDATED : 199701 DATA ITEMS CITED : 4 MOLECULAR FORMULA : C10-H11-N MOLECULAR WEIGHT : 145.22 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit REFERENCE : FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983 ** ACUTE TOXICITY DATA ** TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 3900 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : >5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• RTECS号: DI4650000
• 海关编码: 2926909090

合成路线

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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%