3-溴-4-氯苯腈 | 948549-53-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-溴-4-氯苯腈
• 中文别名: 3-溴-4-氯苯甲腈
• 英文名称: 3-bromo-4-chlorobenzonitrile
• CAS: 948549-53-9
• 化学式: C₇H₃BrClN
• mdl: MFCD09025661
• 分子量: 216.465
• InChiKey: GTTSCQCUEKBTNZ-UHFFFAOYSA-N

物化性质

• 沸点：
  260.2±20.0 °C(Predicted)
• 密度：
  1.74±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-Bromo-4-chlorobenzonitrile
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Bromo-4-chlorobenzonitrile
CAS number: 948549-53-9

---

Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

---

Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

---

Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

---

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

---

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

---

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H3BrClN
Molecular weight: 216.5

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride, hydrogen bromide.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途

3-溴-4-氯苯腈是一种医药中间体，可通过将4-氯苯甲腈进行溴代反应得到。该化合物可用于制备2-(3-氰基-4-(4-氰基苯基)苯基)-4-甲基-1,3-硒唑-5-甲酸，后者是一种用于治疗和/或预防高尿酸血症的药物，并且可以用于治疗由高尿酸血症引起的痛风、关节炎或心力衰竭等疾病。

制备

将5克4-氯苯甲腈（3.63毫摩尔）加入100毫升70%硫酸中，搅拌下，缓慢分批加入溴酸钾6.5克（5.98毫摩尔），在3小时内加完。然后，在室温下继续反应4小时。过滤并干燥得到白色固体5.5克，气相色谱检测含量为98%，收率为70%，质谱检测结果为217 [M+H]。

反应信息

• 作为反应物：
  描述：

  3-溴-4-氯苯腈 在 ammonium sulfide 、 三乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以91%的产率得到3-bromo-4-chlorobenzene- 1-carbothioamide
  参考文献：
  名称：

  [EN] SHMT INHIBITORS AND USES THEREOF
  [FR] INHIBITEURS DE SHMT ET LEURS UTILISATIONS

  摘要：

  本发明提供了化合物、其组合物以及使用它们的方法。

  公开号：

  WO2018106636A1
• 作为产物：
  描述：

  对氯苯甲腈 在 potassium bromate 、 硫酸 作用下， 反应 7.0h， 以70%的产率得到3-溴-4-氯苯腈
  参考文献：
  名称：

  一种硒唑甲酸类化合物及其盐

  摘要：

  本发明涉及一种式I所示的硒唑甲酸类化合物，或其药学上可接受的盐、水合物、溶剂化物；提供了上述化合物的制备方法及其在高尿酸血症治疗和／或预防药物以及由高尿酸血症引起的痛风、关节炎或心力衰竭疾病药物的制备中的应用。其中通式I中M的取代基的定义同说明书中的定义相同。

  公开号：

  CN103524456B

文献信息

• 一种有机化合物以及使用其的电子元件和电子装置
  申请人：陕西莱特迈思光电材料有限公司

  公开号：CN113735893A

  公开（公告）日：2021-12-03

  本申请属于有机材料领域，涉及一种有机化合物以及使用其的电子元件和电子装置，所述有机化合物具有化学式1所示的结构，所述有机化合物应用于有机电致发光器件中，可显著改善器件的性能。
• Organic electroluminescence device and novel compound
  申请人：IDEMITSU KOSAN CO., LTD.

  公开号：US10249832B1

  公开（公告）日：2019-04-02

  To provide an organic electroluminescence device having a high luminous efficiency and a novel compound that can be used as a material for an organic electroluminescence device having a high luminous efficiency. A compound represented by the following formula (3-I), wherein at least one of R1 to R7 and R10 to R11 is —N(R36)(R37). R31 to R37 are independently a hydrogen atom, a substituted or unsubstituted alkyl group including 1 to 50 carbon atoms, a substituted or unsubstituted cycloalkyl group including 3 to 50 ring carbon atoms, a substituted or unsubstituted aryl group including 6 to 50 ring carbon atoms or a substituted or unsubstituted monovalent heterocyclic group including 5 to 50 ring atoms.

  提供一种具有高发光效率的有机电致发光器件和一种可用作具有高发光效率的有机电致发光器件材料的新化合物。 以下式（3-I）所代表的化合物，其中R1至R7和R10至R11中的至少一个是—N(R36)(R37)。R31至R37独立地是氢原子，包括1至50个碳原子的取代或未取代的烷基基团，包括3至50个环碳原子的取代或未取代的环烷基基团，包括6至50个环碳原子的取代或未取代的芳基基团或包括5至50个环原子的取代或未取代的单价杂环基团。
• Halodeboronation of organotrifluoroborates using tetrabutylammonium tribromide or cesium triiodide
  作者：Min-Liang Yao、George W. Kabalka、David W. Blevins、Marepally Srinivasa Reddy、Li Yong

  DOI：10.1016/j.tet.2012.03.016

  日期：2012.5

  Halodeboronation of organotrifluoroborates using commercially available tetrabutylammonium tribromide (TBATB) or cesium triiodide in aqueous medium is reported. The mild, transition metal-free method has proven to be tolerant of a wide range of functional groups. High regio- and chemoselectivity are observed. Two synthetic routes to (Z)-dibromoalkenes from alkynes, through stereodefined (Z)-2-brom

  报道了在水介质中使用市售的三溴化四丁基铵（TBATB）或三碘化铯对有机三氟硼酸盐进行卤代硼烷化。事实证明，这种温和的不含过渡金属的方法可耐受多种官能团。观察到高的区域选择性和化学选择性。两个合成路线（ż）从炔-dibromoalkenes，通过stereodefined（ż）-2- bromoalkenyltrifluoroborates和（Ž）-1,2-双（硼烷基）alkenyltrifluoroborates，已经使用TBATB介导bromodeboronation作为关键步骤开发的。
• [EN] SUBSTITUTED PYRROLO TRIAZINE CARBOXAMIDE DERIVATIVES AS PROSTAGLANDIN EP3 RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE PYRROLO TRIAZINE CARBOXAMIDE SUBSTITUÉS EN TANT QU'ANTAGONISTES DU RÉCEPTEUR DE LA PROSTAGLANDINE EP3
  申请人：BAYER AG

  公开号：WO2021094209A1

  公开（公告）日：2021-05-20

  The invention relates to substituted pyrrole triazine carboxamide derivatives of formula (I) and to processes for their preparation, and also /to their use for preparing medicaments for the treatment and/ or prophylaxis of diseases, in particular cardiovascular disorders, preferably thrombotic or thromboembolic disorders, and diabetes, and also urogenital and ophthalmic disorders.

  这项发明涉及式(I)的取代吡咯三嗪羧酰胺衍生物，以及它们的制备方法，还有用于制备治疗和/或预防疾病的药物，特别是心血管疾病，优选为血栓性或血栓栓塞性疾病，糖尿病，以及泌尿生殖和眼科疾病。
• [EN] BENZIMIDAZOLONE AND BENZOTHIAZOLONE COMPOUNDS AND THEIR USE AS AMPA RECEPTOR MODULATORS<br/>[FR] COMPOSÉS DE BENZIMIDAZOLONE ET DE BENZOTHIAZOLONE ET LEUR UTILISATION COMME MODULATEURS DES RÉCEPTEURS AMPA
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2016176449A1

  公开（公告）日：2016-11-03

  Provided herein are compounds of Formula (I), and pharmaceutically acceptable salts, N-oxides, or solvates thereof, Also provided herein are pharmaceutical compositions comprising compounds of Formula (I) and methods of using compounds of Formula (I).

  本文提供了式（I）的化合物，以及其药用盐、N-氧化物或溶剂化合物。本文还提供了包含式（I）化合物的药物组合物以及使用式（I）化合物的方法。