2,6-二硝基苯腈 | 35213-00-4

• 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: 2,6-二硝基苯腈
• 中文别名: 2,6-二硝基苯甲腈
• 英文名称: 2,6-dinitrobenzonitrile
• 英文别名: 1-cyano-2,6-dinitrobenzene；2,6-dinitrobenzene-carbonitrile
• CAS: 35213-00-4
• 化学式: C₇H₃N₃O₄
• mdl: MFCD00041246
• 分子量: 193.119
• InChiKey: ZYDGHQSJZAFMLU-UHFFFAOYSA-N

物化性质

• 熔点：
  147-149°C
• 稳定性/保质期：

  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 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：
  115
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  6.1
• 安全说明：
  S22,S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  3439
• 储存条件：
  请将密封、阴凉干燥处保存。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2,6-Dinitrobenzonitrile
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H312: Harmful in contact with skin
H332: Harmful if inhaled
Causes skin irritation
H315:
H319: Causes serious eye irritation
H373: May cause damage to organs through prolonged or repeated exposure
P260: Do not breathe dust/fume/gas/mist/vapours/spray
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P405: Store locked up

---

Section 3. Composition/information on ingredients.
Ingredient name: 2,6-Dinitrobenzonitrile
CAS number: 35213-00-4

---

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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels.

---

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3N3O4
Molecular weight: 193.1

---

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.

---

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
UN Number: UN3439 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (2,6-Dinitrobenzonitrile)

---

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

反应信息

• 作为反应物：
  描述：

  2,6-二硝基苯腈 在 盐酸 、 铁粉 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 0.5h， 以71%的产率得到2-氨基-6-硝基苯甲腈
  参考文献：
  名称：

  5-取代的2,4-二氨基喹唑啉的抗叶酸和抗菌活性。

  摘要：

  合成了一系列5-取代的2,4-二氨基喹唑啉（3），并从细菌和哺乳动物来源评估了它们作为二氢叶酸还原酶（DHFR）的抑制剂。最好的化合物（例如53种）对大肠杆菌DHFR表现出良好的活性，但对细菌的选择性没有比哺乳动物酶高的选择性。抑制酶的构效关系似乎很复杂，不宜进行简单分析。提出了一个假设来解释观察到的定性结构-活性关系。该化合物对体外完整细菌细胞生长的抑制活性与抑制分离的细菌酶的抑制活性非常相似，这表明它们的抗叶酸作用是其抗菌作用的原因。

  DOI：

  10.1021/jm00163a067
• 作为产物：
  描述：

  2,6-二硝基甲苯 在 potassium permanganate 、 乙醇 、 硫酸 、 盐酸羟胺 、 溴 、 乙酸酐 、 potassium carbonate 、 丙酮 作用下， 生成 2,6-二硝基苯腈
  参考文献：
  名称：

  Reich, Chemische Berichte, 1912, vol. 45, p. 808

  摘要：

  DOI：

文献信息

• 2-Amino-6-arylsulfonylbenzonitriles as Non-nucleoside Reverse Transcriptase Inhibitors of HIV-1
  作者：Joseph H. Chan、Jean S. Hong、Robert N. Hunter、G. Faye Orr、Jill R. Cowan、Douglas B. Sherman、Steven M. Sparks、Barbara E. Reitter、C. Webster Andrews、Richard J. Hazen、Marty St Clair、Lawrence R. Boone、Rob G. Ferris、Katrina L. Creech、Grace B. Roberts、Steven A. Short、Kurt Weaver、Ronda J. Ott、Jingshan Ren、Andrew Hopkins、David I. Stuart、David K. Stammers

  DOI：10.1021/jm0004906

  日期：2001.6.1

  A series of 2-amino-5-arylthiobenzonitriles (1) was found to be active against HIV-1. Structural modifications led to the sulfoxides (2) and sulfones (3). The sulfoxides generally showed antiviral activity against HIV-1 similar to that of 1. The sulfones, however, were the most potent series of analogues, a number having activity against HIV-1 in the nanomolar range. Structural-activity relationship

  发现一系列2-氨基-5-芳基硫代苄腈（1）具有抗HIV-1的活性。结构上的改变产生了亚砜（2）和砜（3）。亚砜通常显示出与HIV-1相似的抗病毒活性。然而，砜是最有效的类似物系列，其中一些具有在纳摩尔范围内的抗HIV-1活性。结构活性关系（SAR）研究表明，间位取代基，特别是间位甲基取代基，总是会增加抗病毒活性。然而，最佳的抗病毒活性由芳基磺酰基部分中的两个间位基团都被取代且取代基之一是甲基的化合物表现出来。这种混乱导致化合物3v，3w，3x和3y在低纳摩尔范围内具有针对HIV-1的IC50值。当评估它们对关键的非核苷类逆转录酶抑制剂（NNRTI）相关突变体的广谱抗病毒活性时，所有二元取代的砜3u-z和2-萘基类似物3ee通常显示出对数显性的单摩尔纳米摩尔活性。 V106A和P236L菌株以及针对菌株E138K，V108I和Y188C的亚微摩尔至低纳摩尔活性。然而，他们显示出缺乏针对K10
• Pyrrolidine(thi)ones Substituted by Heterocyclic Substituents in The 3-Position
  申请人：FRORMANN Sven

  公开号：US20080293749A1

  公开（公告）日：2008-11-27

  Pyrrolidine(thi)one compounds substituted by heterocyclic substituents in the 3-position, their preparation and use in pharmaceutical compositions, in particular as immunomodulators for treatment and/or inhibition of inflammatory and autoimmune diseases and haematological-oncological diseases.

  吡咯烷(硫)酮化合物在3位被杂环取代基取代，它们的制备和在制药组合物中的用途，特别是作为免疫调节剂用于治疗和/或抑制炎症性和自身免疫疾病以及血液肿瘤性疾病。
• METHOD OF IMPROVING STABILITY OF SWEET ENHANCER AND COMPOSITION CONTAINING STABILIZED SWEET ENHANCER
  申请人：TACHDJIAN Catherine

  公开号：US20120041078A1

  公开（公告）日：2012-02-16

  The present invention includes methods of stabilizing one or more sweet enhancers when they are exposed to a light source as well as liquid compositions containing one or more sweet enhancers and one or more photostabilizers.

  本发明包括在甜味增强剂暴露于光源时稳定一个或多个甜味增强剂的方法，以及包含一个或多个甜味增强剂和一个或多个光稳定剂的液体组合物。
• Quinolinone derivatives
  申请人：Chiron Coporation

  公开号：US20030028018A1

  公开（公告）日：2003-02-06

  Organic compounds having the formulas I and II are provided where the variables have the values described herein. 1 Pharmaceutical formulations include the organic compounds or pharmaceutically acceptable salts thereof and a pharmaceutically acceptable carrier and may be prepared by mixing the organic compounds or pharmaceutically acceptable salts of the organic compounds with a carrier and water. A method of treating a patient includes administering a pharmaceutical formulation according to the invention to a patient in need thereof.

  提供具有公式I和II的有机化合物，其中变量具有本文所述的值。药物制剂包括所述有机化合物或其药物可接受的盐和药物可接受的载体，可以通过将有机化合物或有机化合物的药物可接受的盐与载体和水混合来制备。治疗患者的方法包括向需要治疗的患者施用根据本发明制备的药物制剂。
• SUBSTITUTED 2- AMIDOQUINAZOL-4-ONES AS MATRIX METALLOPROTEINASE-13 INHIBITORS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150329556A1

  公开（公告）日：2015-11-19

  The present invention provides a novel amide derivative having a matrix metalloproteinase inhibitory activity, and useful as a pharmaceutical agent, which is a compound represented by the formula (I) wherein ring A is an optionally substituted, nitrogen containing heterocycle, ring B is an optionally substituted monocyclic homocycle or an optionally substituted monocyclic heterocycle, Z is N or NR 1 (R 1 is a hydrogen atom or an optionally substituted hydrocarbon group), is a single bond or a double bond, R 2 is a hydrogen atom or an optionally substituted hydrocarbon group, X is an optionally substituted spacer having 1 to 6 atoms, ring C is (1) an optionally substituted homocycle or (2) an optionally substituted heterocycle other than a ring represented by (II) (X′ is S, O, SO, or CH 2 ), and at least one of ring B and ring C has substituent(s), provided that N-(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]2 hydroxypropyl}5,6 dimethyl 4 oxo 1,4 dihydrothieno[2,3-d]pyrimidine-2-carboxamide is excluded, or a salt thereof.

  本发明提供了一种新型酰胺衍生物，具有基质金属蛋白酶抑制活性，并且作为药用剂是有用的，该化合物由以下式(I)表示，其中环A是一个可选择取代的含氮杂环，环B是一个可选择取代的单环同核环或可选择取代的单环杂环，Z是N或NR1（R1是氢原子或可选择取代的碳氢基团），是一个单键或双键，R2是氢原子或可选择取代的碳氢基团，X是一个具有1到6个原子的可选择取代的间隔物，环C是（1）一个可选择取代的同核环或（2）一个除了由（II）表示的环之外的可选择取代的杂环（X′是S、O、SO或CH2），并且环B和环C中至少有一个有取代基，但不包括N-(1S,2R)-1-(3,5-二氟苄基)-3-[(3-乙基苄基)氨基]2-羟基丙基}5,6-二甲基-4-氧代-1,4-二氢噻唑并[2,3-d]嘧啶-2-羧酰胺，或其盐。

表征谱图