13331-27-6

• 常用中文名：3-硝基苯硼酸
• 常用英文名：3-Nitrophenylboronic acid
• CAS号：13331-27-6
• 分子式：C₆H₆BNO₄
• 分子量：166.93
• 相关类别： 有机原料 烃类化合物及其衍生物 烃类硝化物
• 发布时间：2018-08-13 17:40:26
• 更新时间：2024-01-02 16:55:14
• 3-硝基苯硼酸是一种生物化学试剂,可作为生物材料或有机化合物用于生命科学相关研究。

名称

• 中文名: 3-硝基苯硼酸
• 英文名: 3-Nitrophenylboronic acid
• 中文别名: 间硝基苯硼酸& 间硝基苯硼酸; 3-硝基苯基硼酸
• 英文别名: 3-Nitrophenylboronic acid; (3-Nitrophenyl)boronic acid; MFCD00007193; Boronic acid, B-(3-nitrophenyl)-; 3-Nitrobenzeneboronic acid

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 363.3±44.0 °C at 760 mmHg
• 熔点: 284-285 °C (dec.)(lit.)
• 分子式: C₆H₆BNO₄
• 分子量: 166.93
• 闪点: 173.5±28.4 °C
• 精确质量: 167.038986
• PSA: 86.28000
• LogP: 1.32
• 外观性状: 灰白色粉末
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.574
• 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 水分/潮湿氧化物
• 水溶解性: soluble in hot water
• 分子结构:

  1、 摩尔折射率：39.32

  2、 摩尔体积（m³/mol）：119.2

  3、 等张比容（90.2K）：328.7

  4、 表面张力（dyne/cm）：57.8

  5、 极化率（10^-24cm³）：15.58

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  3.氢键受体数量:4

  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86.3

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:169

  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：带白色粉末

  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）：285

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，5mmHg）：未确定

  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（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：未确定

生物活性

• 描述: 3-硝基苯硼酸是一种生物化学试剂,可作为生物材料或有机化合物用于生命科学相关研究。
• 相关类别:
  研究领域 >> 其他
  信号通路 >> 其他 >> 其他

MSDS

Name: 3-Nitrophenylboronic acid 97% Material Safety Data Sheet Synonym: None Known CAS: 13331-27-6 Section 1 - Chemical Product MSDS Name:3-Nitrophenylboronic acid 97% Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 13331-27-6 3-Nitrophenylboronic acid 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. May cause chemical conjunctivitis. 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. Can produce delayed pulmonary edema. 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. 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. Do NOT use mouth-to-mouth resuscitation. 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 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. 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# 13331-27-6: 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 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: Powder Color: white - off-white Odor: odorless pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 289 - 291 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: Soluble in hot water. Specific Gravity/Density: Molecular Formula: C6H6BNO4 Molecular Weight: 166.93 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Dust generation. Incompatibilities with Other Materials: Strong oxidizing agents, strong acids. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, boron oxides. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 13331-27-6: CY8980000 LD50/LC50: Not available. Carcinogenicity: 3-Nitrophenylboronic acid - 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: 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# 13331-27-6: No information available. Canada CAS# 13331-27-6 is listed on Canada's DSL List. CAS# 13331-27-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 13331-27-6 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：小鼠腹腔LD50：180mg/kg 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 致敏作用：没有已知的敏化现象 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 : CY8980000 CHEMICAL NAME : Benzeneboronic acid, m-nitro- CAS REGISTRY NUMBER : 13331-27-6 BEILSTEIN REFERENCE NO. : 2938638 LAST UPDATED : 199701 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C6-H6-B-N-O4 MOLECULAR WEIGHT : 166.94 WISWESSER LINE NOTATION : WNR CBQQ HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 180 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#01859

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 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
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• RTECS号: CY8980000
• 海关编码: 29310095

合成路线

68716-48-3 ~90% 13331-27-6

文献：Pennington, Thomas E.; Kardiman, Cynantya; Hutton, Craig A. Tetrahedron Letters, 2004 , vol. 45, # 35 p. 6657 - 6660

98-80-6 ~46% 13331-27-6

文献：Morgan, Jacqueline; Pinhey, John T. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990 , p. 715 - 720

585-79-5 ~12% 13331-27-6

文献：Li, Wenjie; Nelson, Dorian P.; Jensen, Mark S.; Hoerrner, R. Scott; Cai, Dongwei; Larsen, Robert D.; Reider, Paul J. Journal of Organic Chemistry, 2002 , vol. 67, # 15 p. 5394 - 5397

98-80-6 ~% 13331-27-6 5570-19-4

文献：Journal of the American Chemical Society, , vol. 53, p. 713

上下游产品

上游产品  3
68716-48-3 98-80-6 585-79-5
下游产品  10
1072944-27-4 105902-68-9 142-62-1 4282-50-2
4253-79-6 4282-48-8 105436-15-5 98-95-3
149506-24-1 141573-12-8

海关

海关编码	2931900090
中文概述	2931900090. 其他有机-无机化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 最惠国关税:6.5%. 普通关税:30.0%
Summary	2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%