51593-69-2

• 常用中文名：2H-色烯-3-甲醛
• 常用英文名：2H-Chromene-3-carbaldehyde
• CAS号：51593-69-2
• 分子式：C₁₀H₈O₂
• 分子量：160.16900
• 发布时间：2018-05-10 08:00:00
• 更新时间：2024-01-10 07:25:26

名称

• 中文名: 2H-色烯-3-甲醛
• 英文名: 2H-Chromene-3-carbaldehyde
• 中文别名: 2H-色酮-3-甲醛
• 英文别名: 2h-chromene-3-carbaldehyde; MFCD01662414

物化性质

• 密度: 1.28g/cm3
• 沸点: 106 °C
• 熔点: 170-174 °C
• 分子式: C₁₀H₈O₂
• 分子量: 160.16900
• 闪点: 145.387ºC
• 精确质量: 160.05200
• PSA: 26.30000
• LogP: 1.66130
• 折射率: 1.661
• 储存条件:

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：46.24

  2、 摩尔体积（cm³/mol）：125.1

  3、 等张比容（90.2K）：345.7

  4、 表面张力（dyne/cm）：58.1

  5、 极化率：18.33

  6、 介电常数：未确定

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.4

  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:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:208

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：170-174

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: 2H-chromene-3-carbaldehyde 97% Material Safety Data Sheet Synonym: CAS: 51593-69-2 Section 1 - Chemical Product MSDS Name:2H-chromene-3-carbaldehyde 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 51593-69-2 2H-Chromene-3-carbaldehyde 97% unlisted 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: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. 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: 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. 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: Vacuum or sweep up material and place into a suitable disposal 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. Store under an inert atmosphere. 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# 51593-69-2: 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: Solid Color: pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 104 - 106 deg C @0.4mmHg 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: C10H8O2 Molecular Weight: 160.17 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, acrid smoke and fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 51593-69-2: DJ2220000 LD50/LC50: Not available. Carcinogenicity: 2H-Chromene-3-carbaldehyde - 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# 51593-69-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 51593-69-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 51593-69-2 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

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : DJ2220000 CHEMICAL NAME : 2H-1-Benzopyran-3-carboxaldehyde CAS REGISTRY NUMBER : 51593-69-2 BEILSTEIN REFERENCE NO. : 1282422 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C10-H8-O2 MOLECULAR WEIGHT : 160.18 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 : 550 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 11,81,1976

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36
• 安全声明 (欧洲): S26
• WGK德国: 3
• RTECS号: DJ2220000
• 海关编码: 2912190090

合成路线

90-02-8 107-02-8 ~90% 51593-69-2

文献：NEUROCRINE BIOSCIENCES, INC. Patent: US2006/276454 A1, 2006 ; Location in patent: Page/Page column 26 ; US 20060276454 A1

89-95-2 107-02-8 ~73% 51593-69-2

文献：Ravichandran Synthetic Communications, 2001 , vol. 31, # 8 p. 1233 - 1235

90-02-8 78-94-4 ~92% 51593-69-2

文献：Brenna, Elisabetta; Gatti, Francesco G.; Malpezzi, Luciana; Monti, Daniela; Parmeggiani, Fabio; Sacchetti, Alessandro Journal of Organic Chemistry, 2013 , vol. 78, # 10 p. 4811 - 4822

29978-83-4 ~% 51593-69-2

文献：Kumari, Kumkum; Raghuvanshi, Dushyant Singh; Singh, Krishna Nand Tetrahedron, 2013 , vol. 69, # 1 p. 82 - 88

90-02-8 ~% 51593-69-2

文献：Kumari, Kumkum; Raghuvanshi, Dushyant Singh; Singh, Krishna Nand Tetrahedron, 2013 , vol. 69, # 1 p. 82 - 88

上下游产品

上游产品  5
90-02-8 107-02-8 89-95-2 78-94-4
29978-83-4
下游产品  4
76727-28-1 115822-61-2 254-04-6 2445-82-1

海关

海关编码	2912190090
中文概述	HS: 2912190090. 其他无环醛（不含其他含氧基）. 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, 四聚甲醛报明外观
Summary	2912190090 acyclic aldehydes without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%