1222-98-6

• 常用中文名：4-硝基查耳酮
• 常用英文名：(2E)-3-(4-Nitrophenyl)-1-phenyl-2-propen-1-one
• CAS号：1222-98-6
• 分子式：C₁₅H₁₁NO₃
• 分子量：253.253
• 相关类别： 化学试剂 有机试剂 硝基化合物
• 发布时间：2018-02-13 08:00:00
• 更新时间：2024-01-02 09:47:54
• 药物成分（研究实验用）

名称

• 中文名: 4-硝基查耳酮
• 英文名: 4-nitrochalcone
• 中文别名: 2-(4-硝基苯亚甲基)苯乙酮; 4-硝基查尔酮
• 英文别名: 4-Nitrochalcone 25GR; EINECS 214-949-5; 4-nitrocalone; trans-4-Nitrochalcone; 4-Nitrochalcone; p-nitrobenzylideneacetophenone; 2-(4-Nitrobenzylidene)acetophenone; 4-Nitrostyrylphenyl ketone; 4-NITROBENZYLIDENEACETOPHENONE; 2-Propen-1-one, 3-(4-nitrophenyl)-1-phenyl-, (2E)-; (2E)-3-(4-Nitrophenyl)-1-phenyl-2-propen-1-one; 4'-nitrochalcone; MFCD00007382; 4-nitro-chalcon; (2E)-3-(4-Nitrophenyl)-1-phenylprop-2-en-1-one

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 399.2±34.0 °C at 760 mmHg
• 熔点: 158-160 °C(lit.)
• 分子式: C₁₅H₁₁NO₃
• 分子量: 253.253
• 闪点: 186.5±18.5 °C
• 精确质量: 253.073898
• PSA: 62.89000
• LogP: 3.79
• 外观性状: 固体;Light orange to Yellow to Green powder to crystal
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.651
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应，避免氧化物

• 分子结构:

  1、 摩尔折射率：73.65

  2、 摩尔体积（m³/mol）：201.6

  3、 等张比容（90.2K）：546.4

  4、 表面张力（dyne/cm）: 53.9

  5、 介电常数：无可用

  6、 偶极距（10 ^-24cm ³）：无可用

  7、 极化率：29.19

• 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、 拓扑分子极性表面积（TPSA）：60.2

  6、 重原子数量：19

  7、 表面电荷：0

  8、 复杂度：345

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：0

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：1

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 更多:

  1. 性状：固体

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：158-160

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,1mmHg）：未确定

  7. 折射率（n20/D）：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（mmHg,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：不溶于水的

MSDS

Name: 4-Nitrochalcone 99% Material Safety Data Sheet Synonym: None CAS: 1222-98-6 Section 1 - Chemical Product MSDS Name:4-Nitrochalcone 99% Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1222-98-6 4-Nitrochalcone 99 214-949-5 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. Runoff from fire control or dilution water may cause pollution. 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: Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid breathing dust. Storage: Keep container closed when not in use. 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# 1222-98-6: 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 minimize contact with skin. 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: Crystals Color: yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 158-160 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C15H11NO3 Molecular Weight: 253.26 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: May occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1222-98-6: FL7075500 LD50/LC50: CAS# 1222-98-6: Oral, mouse: LD50 = >3 gm/kg. Carcinogenicity: 4-Nitrochalcone - 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. WGK (Water Danger/Protection) CAS# 1222-98-6: No information available. Canada CAS# 1222-98-6 is listed on Canada's NDSL List. CAS# 1222-98-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1222-98-6 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：小鼠引入腹膜LD：>500mg/kg 小鼠口经LD50：>3gm/kg 生态学数据: 对是水稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。 CHEMICAL IDENTIFICATION RTECS NUMBER : FL7075500 CHEMICAL NAME : Chalcone, 4-nitro- CAS REGISTRY NUMBER : 1222-98-6 BEILSTEIN REFERENCE NO. : 0400543 LAST UPDATED : 199701 DATA ITEMS CITED : 4 MOLECULAR FORMULA : C15-H11-N-O3 MOLECULAR WEIGHT : 253.27 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >3 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : LD - Lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value MUTATION DATA TYPE OF TEST : Mutation in microorganisms TEST SYSTEM : Bacteria - Salmonella typhimurium DOSE/DURATION : 10 ug/plate REFERENCE : MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 188,267,1987

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S24/25
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 2
• RTECS号: FL7075500
• 海关编码: 2914700090

合成路线

海关

海关编码	2914700090
中文概述	2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙酮报明包装
Summary	HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%