3-溴-4-甲酰基苯甲腈 | 89891-69-0

• 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-甲酰基苯甲腈
• 中文别名: 3-溴-4-甲酰-苯甲腈；2-溴-4-氰基苯甲醛；4-溴-2-氰基苯甲醛
• 英文名称: 2-bromo-4-cyanobenzaldehyde
• 英文别名: 3-bromo-4-formylbenzonitrile
• CAS: 89891-69-0
• 化学式: C₈H₄BrNO
• 分子量: 210.03
• InChiKey: ADHKMYHLJHBOKB-UHFFFAOYSA-N

物化性质

• 熔点：
  118-120℃
• 沸点：
  308℃
• 密度：
  1.65
• 闪点：
  140℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体中。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Bromo-4-cyanobenzaldehyde
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Bromo-4-cyanobenzaldehyde
CAS number: 89891-69-0

---

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: C8H4BrNO
Molecular weight: 210.0

---

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 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-溴-4-甲基苯甲腈	3-bromo-4-methyl-benzonitrile	42872-74-2	C8H6BrN	196.046
  3-溴-4-(溴甲基)苯腈	3-bromo-4-(bromomethyl)benzonitrile	89892-39-7	C8H5Br2N	274.942
  ——	3-bromo-4-(dibromomethyl)benzonitrile	1381846-22-5	C8H4Br3N	353.838
  4-氰基苯甲醛	4-cyanobenzaldehyde	105-07-7	C8H5NO	131.134

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  3-溴-4-(羟基甲基)苯甲腈	3-bromo-4-(hydroxymethyl)benzonitrile	90110-98-8	C8H6BrNO	212.046
  3-溴-4-醛基苯甲酸	3-bromo-4-formylbenzoic acid	91760-66-6	C8H5BrO3	229.03
  3-溴-4-甲酰基苯甲酸甲酯	methyl 3-bromo-4-formylbenzoate	90484-53-0	C9H7BrO3	243.057

反应信息

• 作为反应物：
  描述：

  3-溴-4-甲酰基苯甲腈 在 磷酸三(三甲基硅基)酯 、 过氧化脲素 作用下， 以 四氢呋喃 为溶剂， 反应 21.0h， 生成 4-(2-bromo-4-cyanophenyl)-2-hydrazino-6-methyl-1-(3-trifluoromethylphenyl)-1,4-dihydro-pyrimidine-5-carboxylic acid methyl ester
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS

  摘要：

  这项发明涉及杂环化合物，这些化合物是吡咯啉酮衍生物，具有人类中性粒细胞弹性蛋白酶抑制性能，并且它们在治疗中的应用。

  公开号：

  WO2014095700A1
• 作为产物：
  描述：

  3-溴-4-甲基苯甲腈 在 N-溴代丁二酰亚胺(NBS) 、 二甲胺 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 51.0h， 生成 3-溴-4-甲酰基苯甲腈
  参考文献：
  名称：

  核酸标记的动力学和荧光增强策略

  摘要：

  一种新型吖啶-四嗪探针“PINK”旨在克服以前在活细胞紧密堆积的染色质内进行生物正交标记的缺点。探针的高亲和力嵌入以动力学和荧光方式增强了其与乙烯基修饰的核酸的逆电子需求 Diels-Alder 反应，从而允许对活细胞中的 DNA 复制和 RNA 合成进行“混合和测量”测定。

  DOI：

  10.1002/anie.202112931

文献信息

• 吲哚类化合物及其制备方法、药物组合物和用途
  申请人：中国医学科学院药物研究所

  公开号：CN110483366B

  公开（公告）日：2022-09-16

  本发明公开了一类吲哚类化合物及其制备方法、药物组合物和用途，具体而言，本发明涉及通式I所示的吲哚类衍生物及其可药用盐，及其制备方法，含有一个或多个该类化合物的组合物，和该类化合物在制备、预防和/或治疗与IDO1和/或TDO相关的疾病药物中的用途。
• [EN] BORON-CONTAINING SMALL MOLECULES AS ANTIPROTOZOAL AGENTS<br/>[FR] PETITES MOLÉCULES CONTENANT DU BORE EN TANT QU'AGENTS ANTI-PROTOZOAIRES
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2011022337A1

  公开（公告）日：2011-02-24

  This invention provides novel compounds of the following formula useful for treating protozoal infections, pharmaceutical compositions containing such compounds, as well as combinations of these compounds with at least one additional therapeutically effective agent.

  这项发明提供了以下公式的新化合物，用于治疗原虫感染，包含这些化合物的药物组合物，以及这些化合物与至少一种额外治疗有效药剂的组合。
• Diverse <i>ortho</i>-C(sp²)–H Functionalization of Benzaldehydes Using Transient Directing Groups
  作者：Xi-Hai Liu、Hojoon Park、Jun-Hao Hu、Yan Hu、Qun-Liang Zhang、Bao-Long Wang、Bing Sun、Kap-Sun Yeung、Fang-Lin Zhang、Jin-Quan Yu

  DOI：10.1021/jacs.6b11188

  日期：2017.1.18

  Pd-catalyzed C-H functionalizations promoted by transient directing groups remain largely limited to C-H arylation only. Herein, we report a diverse set of ortho-C(sp2)-H functionalizations of benzaldehyde substrates using the transient directing group strategy. Without installing any auxiliary directing group, Pd(II)-catalyzed C-H arylation, chlorination, bromination, and Ir(III)-catalyzed amidation

  由瞬态导向基团促进的 Pd 催化的 CH 官能化仍然主要仅限于 CH 芳基化。在此，我们报告了使用瞬态定向组策略对苯甲醛底物进行的一组不同的邻 C(sp2)-H 功能化。在不安装任何辅助导向基团的情况下，可以在苯甲醛底物上实现 Pd(II) 催化的 CH 芳基化、氯化、溴化和 Ir(III) 催化的酰胺化。通过亚胺键原位形成的瞬态导向基团可以覆盖其他能够指导 CH 活化或催化剂中毒的配位官能团，显着扩大了金属催化的苯甲醛 CH 官能化的范围。这种方法的实用性通过多种应用得到证明，包括药物类似物的后期多样化。
• INSECTICIDAL ARYL ISOXAZOLINE DERIVATIVES
  申请人：Mihara Jun

  公开号：US20100179194A1

  公开（公告）日：2010-07-15

  The present invention relates to novel aryl isoxazoline derivatives having excellent insecticidal activity as insecticides and represented by the formula: and their use as insecticides and acarizides.

  这项发明涉及具有优异杀虫活性的新型芳基异噁唑啉衍生物作为杀虫剂的代表公式： 以及它们作为杀虫剂和杀螨剂的用途。
• NOVEL COMPOUNDS
  申请人：CHIESI FARMACEUTICI S.p.A.

  公开号：US20140171414A1

  公开（公告）日：2014-06-19

  Compounds of formula (I) defined herein exhibit human neutrophil elastase inhibitory properties and are useful for treating diseases and conditions in which HNE is implicated.

  本文定义的化合物(I)的化学式具有人类中性粒细胞弹性蛋白酶抑制性质，并可用于治疗HNE参与的疾病和症状。