5424-19-1

• 常用中文名：3-苯酰基嘧啶
• 常用英文名：Phenyl(3-pyridinyl)methanone
• CAS号：5424-19-1
• 分子式：C₁₂H₉NO
• 分子量：183.206
• 相关类别： 医药中间体 杂环化合物 吡啶类化合物 吡啶衍生物
• 发布时间：2018-09-01 15:35:58
• 更新时间：2024-01-05 14:23:43
• 3-Benzoylpyridine is a decomposition product of the soman antidote HGG-12.

名称

• 中文名: 3-苯甲酰基吡啶
• 英文名: 3-Benzoylpyridine
• 中文别名: 苯基-3-吡啶基甲酮; 3-苯甲酰吡啶
• 英文别名: Phenyl(3-pyridinyl)methanone; phenyl(pyridin-3-yl)methanone; EINECS 226-561-3; MFCD00006394; Methanone, phenyl-3-pyridinyl-

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 319.2±15.0 °C at 760 mmHg
• 熔点: 36-40 °C(lit.)
• 分子式: C₁₂H₉NO
• 分子量: 183.206
• 闪点: 150.0±0.0 °C
• 精确质量: 183.068420
• PSA: 29.96000
• LogP: 1.88
• 外观性状: 白色至淡黄色晶体
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.588
• 储存条件:

  常温，避光，阴凉干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  1、 摩尔折射率：54.13

  2、 摩尔体积（m³/mol）：160.7

  3、 等张比容（90.2K）：421.0

  4、 表面张力（dyne/cm）：47.0

  5、 极化率（10 ^-24cm ³）：21.46

• 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:2

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积30

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:197

  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,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：36-40

  5. 沸点（ºC,常压）：307

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºF）：302

  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: 3-Benzoylpyridine 97% Material Safety Data Sheet Synonym: Phenyl-3-pyridyl ketone; Ketone, phenyl 3-pyridyl; Methanone, phenyl-3-pyridinyl-; Pyridine, 3-benzoyl-; 3-Pyridyl phenyl keton CAS: 5424-19-1 Section 1 - Chemical Product MSDS Name:3-Benzoylpyridine 97% Material Safety Data Sheet Synonym:Phenyl-3-pyridyl ketone; Ketone, phenyl 3-pyridyl; Methanone, phenyl-3-pyridinyl-; Pyridine, 3-benzoyl-; 3-Pyridyl phenyl keton Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 5424-19-1 3-Benzoylpyridine 97 226-561-3 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: Immediately 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: Treat symptomatically and supportively. 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. Extinguishing Media: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. 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# 5424-19-1: 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: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Chunks Color: white to pale yellow Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 307 deg C @ 760.00mmHg Freezing/Melting Point: 36.00 - 40.00 deg C Autoignition Temperature: Not applicable. Flash Point: 150 deg C ( 302.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Not available. Specific Gravity/Density: Not available. Molecular Formula: C12H9NO Molecular Weight: 183.21 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, excess heat, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, chloride fumes. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 5424-19-1: OB6401000 LD50/LC50: Not available. Carcinogenicity: 3-Benzoylpyridine - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Other No information available. 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. WGK (Water Danger/Protection) CAS# 5424-19-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 5424-19-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 5424-19-1 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性数据： 大鼠腹膜LD50：460mg/kg，毒性作用的描述没有报告除此以外的其他致死剂量值。 生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境. CHEMICAL IDENTIFICATION RTECS NUMBER : OB6401000 CHEMICAL NAME : Ketone, phenyl 3-pyridyl CAS REGISTRY NUMBER : 5424-19-1 BEILSTEIN REFERENCE NO. : 0120234 LAST UPDATED : 199712 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C12-H9-N-O MOLECULAR WEIGHT : 183.22 WISWESSER LINE NOTATION : T6NJ CVR HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 460 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 14,551,1971

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
• WGK德国: 3
• RTECS号: OB6401000
• 海关编码: 2933399090

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海关

海关编码	2933399090
中文概述	2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%