1008-65-7

• 常用中文名：2-(1,3,4-噁二唑-2-基)苯酚
• 常用英文名：Phenol,2-(1,3,4-oxadiazol-2-yl)-
• CAS号：1008-65-7
• 分子式：C₈H₆N₂O₂
• 分子量：162.14500
• 相关类别： 研究领域 神经疾病
• 发布时间：2018-06-28 11:27:25
• 更新时间：2024-01-08 23:43:39
• 非那唑是一种中枢神经系统药物,用于治疗失眠和多梦[1]。

名称

• 中文名: 酚二唑
• 英文名: 2-(1,3,4-Oxadiazol-2-yl)Phenol
• 中文别名: 2-(1,3,4-二唑-2-基)苯酚; 2-(1,3,4-二唑基)苯酚
• 英文别名: MFCD00020713; 2-(1,3,4-OXADIAZOL-2-YL)PHENOL

物化性质

• 密度: 1.38g/cm3
• 沸点: 267.1ºC at 760mmHg
• 熔点: 108ºC
• 分子式: C₈H₆N₂O₂
• 分子量: 162.14500
• 闪点: 115.3ºC
• 精确质量: 162.04300
• PSA: 59.15000
• LogP: 1.44220
• 蒸汽压: 0.00832mmHg at 25°C
• 折射率: 1.646
• 储存条件:

  保持容器密封，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化物接触

• 分子结构:

  1、 摩尔折射率：41.20

  2、 摩尔体积（m³/mol）：122.3

  3、 等张比容（90.2K）：337.9

  4、 表面张力（dyne/cm）：58.1

  5、 极化率（10 ^-24cm ³）：16.33

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1.3

  2、 氢键供体数量：1

  3、 氢键受体数量：4

  4、 可旋转化学键数量：0

  5、 互变异构体数量：3

  6、 拓扑分子极性表面积（TPSA）：50.7

  7、 重原子数量：12

  8、 表面电荷：0

  9、 复杂度：337

  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：1

  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）：100

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,12mm）：未确定

  7. 折射率（n 20/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（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

生物活性

• 描述: 非那唑是一种中枢神经系统药物,用于治疗失眠和多梦[1]。
• 相关类别:
  信号通路 >> 其他 >> 其他
  研究领域 >> 神经疾病
• 参考文献:

  [1]. Huai-HeZhu, et al. Integration of naturally bioactive thiazolium and 1,3,4-oxadiazole fragments in a single molecular architecture as prospective antimicrobial surrogates.Journal of Saudi Chemical Society. 2020 Jan, 24 (1):127-138.

MSDS

Name: 2-(1 3 4-Oxadiazol-2-yl)phenol 97% Material Safety Data Sheet Synonym: CAS: 1008-65-7 Section 1 - Chemical Product MSDS Name:2-(1 3 4-Oxadiazol-2-yl)phenol 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1008-65-7 2-(1,3,4-Oxadiazol-2-yl)phenol 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. 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# 1008-65-7: 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: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 108 - 110 deg C 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: C8H6N2O2 Molecular Weight: 162.15 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1008-65-7: SM5850000 LD50/LC50: Not available. Carcinogenicity: 2-(1,3,4-Oxadiazol-2-yl)phenol - 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# 1008-65-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1008-65-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1008-65-7 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: 1、急性毒性：小鼠引入腹膜LD50：900mg/kg 生态学数据: 对水是稍微有害的，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储存 CHEMICAL IDENTIFICATION RTECS NUMBER : SM5850000 CHEMICAL NAME : Phenol, 2-(1,3,4-oxadiazol-2-yl)- CAS REGISTRY NUMBER : 1008-65-7 BEILSTEIN REFERENCE NO. : 0136925 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C8-H6-N2-O2 MOLECULAR WEIGHT : 162.16 WISWESSER LINE NOTATION : T5NN DOJ CR BQ 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 : 940 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : 85KYAH "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989 Volume(issue)/page/year: 11,620,1989

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
• 海关编码: 2934999090

合成路线

936-02-7 ~% 1008-65-7

文献：US6130217 A1, ; US 6130217 A

936-02-7 122-51-0 ~% 1008-65-7

文献：Annali di Chimica (Rome, Italy), , vol. 49, p. 1649,1656, 1663

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%