3,4-二硝基苯胺 | 610-41-3

• 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: 3,4-二硝基苯胺
• 中文别名: 3,4-二硝基苯胺,97；3,4-二硝基苯胺,97%
• 英文名称: 3,4-dinitroaniline
• 英文别名: 3,4-Dinitro-anilin
• CAS: 610-41-3
• 化学式: C₆H₅N₃O₄
• mdl: MFCD00456811
• 分子量: 183.123
• InChiKey: IPZPZSUDOPUDPM-UHFFFAOYSA-N

物化性质

• 熔点：
  154-158 °C(lit.)
• 沸点：
  71 °C(lit.)
• 密度：
  1.376 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• 稳定性/保质期：
  性质与稳定性：在常温常压下，该物质不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 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：
  118
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xi,T
• 安全说明：
  S28,S37,S45
• 危险类别码：
  R23/24/25
• WGK Germany：
  2
• 海关编码：
  2921420090
• 包装等级：
  II
• 危险类别：
  6.1
• 危险品运输编号：
  UN 1596 6.1/PG 2

SDS

Name:	3 4-Dinitroaniline Material Safety Data Sheet
Synonym:
CAS:	610-41-3

Section 1 - Chemical Product MSDS Name:3 4-Dinitroaniline Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
610-41-3	3,4-Dinitroaniline		unlisted

Hazard Symbols: T
Risk Phrases: 23/24/25 33

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed. Danger of cumulative effects.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Toxic in contact with skin.
Ingestion:
May cause irritation of the digestive tract. Toxic if swallowed.
Inhalation:
May cause respiratory tract irritation. Toxic if inhaled.
Chronic:
There is a danger of cumulative effects.

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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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Wash mouth out with water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:

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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.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 610-41-3: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 154 - 156 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: C6H5N3O4
Molecular Weight: 183.12

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, acetic anhydride, acid chlorides, chlorine, hydrochloric acid.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 610-41-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dinitroaniline - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: DINITROANILINES
Hazard Class: 6.1
UN Number: 1596
Packing Group: II
IMO
Shipping Name: DINITROANILINES
Hazard Class: 6.1
UN Number: 1596
Packing Group: II
RID/ADR
Shipping Name: DINITROANILINES
Hazard Class: 6.1
UN Number: 1596
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 33 Danger of cumulative effects.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 610-41-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 610-41-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 610-41-3 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,4-二硝基苯胺 在 乙醇 、 mixture of gaseous nitrogen oxides 作用下， 生成 1,2-二硝基苯
  参考文献：
  名称：

  Wender, Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1889, vol. <4> 5 I, p. 541,542

  摘要：

  DOI：
• 作为产物：
  描述：

  间硝基乙酰替苯胺 在 硫酸 、 硝酸 作用下， 生成 3,4-二硝基苯胺
  参考文献：
  名称：

  Wender, Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1889, p. I,775

  摘要：

  DOI：

文献信息

• [EN] ANTI-INFECTIVE PYRIMIDINES AND USES THEREOF<br/>[FR] AGENTS ANTI-INFECTIEUX ET LEURS UTILISATIONS
  申请人：ABBOTT LAB

  公开号：WO2009039134A1

  公开（公告）日：2009-03-26

  This invention relates to: (a) compounds and salts thereof that, inter alia, inhibit HCV; (b) intermediates useful for the preparation of such compounds and salts; (c) compositions comprising such compounds and salts; (d) methods for preparing such intermediates, compounds, salts, and compositions; (e) methods of use of such compounds, salts, and compositions; and (f) kits comprising such compounds, salts, and compositions.

  这项发明涉及：(a) 抑制HCV等化合物及其盐；(b) 用于制备这种化合物和盐的中间体；(c) 包括这种化合物和盐的组合物；(d) 制备这种中间体、化合物、盐和组合物的方法；(e) 使用这种化合物、盐和组合物的方法；以及(f) 包括这种化合物、盐和组合物的试剂盒。
• [EN] URACIL OR THYMINE DERIVATIVE FOR TREATING HEPATITIS C<br/>[FR] DÉRIVÉ D'URACILE OU DE THYMINE POUR LE TRAITEMENT DE L'HÉPATITE C
  申请人：ABBOTT LAB

  公开号：WO2009039127A1

  公开（公告）日：2009-03-26

  Present application relates to the compounds of formula I useful to treat hepatitis C (HCV) infections. In the structure of the disclosed compounds is the uracil or thymine derivative linked via a phenylene into either fused 2-ring cyclic system (R6) or alternatively via additional two-atom linker (L) to a 5-6 membered monocycle (R6). Application further discloses polymorphs and pseudopolymorphs of two specific compounds: N-(6(3-t-butyl-5-(2>4-dioxo-3,4-dihydropyrimidin-1 (2H)- y!)2-methoxy-phenyl)naphthalen-2-yl)methanesulfonamide and (E)-N-(4(3-t- butyl-5-(2,4-dioxo-3)4-dihydropyrimidin-1 (2H)-yl)2-methoxy-styryl- phenyl)methanesulfonamide.

  本申请涉及一种用于治疗丙型肝炎（HCV）感染的化合物，其化学式为I。所述化合物的结构中，尿嘧啶或胸腺嘧啶衍生物通过苯基与融合的2环环系统（R6）或者通过额外的两原子连接物（L）与5-6环单环（R6）相连。该申请还揭示了两种特定化合物的多晶形和伪多晶形：N-(6(3-叔丁基-5-(2>4-二氧化-3,4-二氢嘧啶-1(2H)-基)2-甲氧基苯基)萘-2-基)甲磺酰胺和(E)-N-(4(3-叔丁基-5-(2,4-二氧化-3,4-二氢嘧啶-1(2H)-基)2-甲氧基-苯乙烯基苯基)甲磺酰胺。
• Discovery of novel pyrazoline derivatives containing methyl-1H-indole moiety as potential inhibitors for blocking APC-Asef interactions
  作者：Peng-Fei Qi、Li Fang、Hua Li、Shu-Kai Li、Yu-Shun Yang、Jin-Liang Qi、Chen Xu、Hai-Liang Zhu

  DOI：10.1016/j.bioorg.2020.103838

  日期：2020.6

  A series of novel pyrazoline derivatives containing methyl-1H-indole moiety were discovered as potential inhibitors for blocking APC-Asef interactions. The top hit Q19 suggested potency of inhibiting APC-Asef interactions and attractive preference for human-sourced colorectal cells. It was already comparable with the previous representative and the positive control Regorafenib before further pharmacokinetic

  发现了一系列含有甲基-1H-吲哚部分的新型吡唑啉衍生物，它们是阻断APC-Asef相互作用的潜在抑制剂。最热门的Q19暗示了抑制APC-Asef相互作用的潜力，并且对人类来源的结直肠细胞具有吸引力。在进一步进行药代动力学优化之前，它已经与之前的代表和阳性对照雷戈非尼相当。甲基-1H-吲哚部分的引入实现了线粒体的影响，因此可能将对蛋白质相互作用水平的影响与细胞凋亡事件联系起来。分子对接模拟推断，引入三氟甲基似乎是引发更多关键相互作用（如氢键）的有前途的方法。
• [EN] HEMATOPOIETIC GROWTH FACTOR MIMETIC SMALL MOLECULE COMPOUNDS AND THEIR USES<br/>[FR] COMPOSÉS À PETITES MOLÉCULES MIMÉTIQUES DES FACTEURS DE CROISSANCE HÉMATOPOÏÉTIQUE ET LEURS UTILISATIONS
  申请人：LIGAND PHARM INC

  公开号：WO2011046954A1

  公开（公告）日：2011-04-21

  The present embodiments relate to compounds with physiological effects, such as the activation of hematopoietic growth factor receptors. The present embodiments also relate to use of the compounds to treat a variety of conditions, diseases and ailments such as hematopoietic conditions and disorders.

  目前的实施例涉及具有生理效应的化合物，例如激活造血生长因子受体。目前的实施例还涉及利用这些化合物来治疗各种疾病、疾病和疾患，如造血状况和疾病。
• Highly Acidic Conjugate‐Base‐Stabilized Carboxylic Acids Catalyze Enantioselective oxa‐Pictet–Spengler Reactions with Ketals
  作者：Zhengbo Zhu、Minami Odagi、Chenfei Zhao、Khalil A. Abboud、Helmi Ulrika Kirm、Jaan Saame、Märt Lõkov、Ivo Leito、Daniel Seidel

  DOI：10.1002/anie.201912677

  日期：2020.1.27

  accessible chiral carboxylic acid catalyst exerts control over asymmetric cyclizations of acyclic ketone-derived trisubstituted oxocarbenium ions, thereby providing access to highly enantioenriched dihydropyran products containing a tetrasubstituted stereogenic center. The high acidity of the carboxylic acid catalyst, which exceeds that of the well-known chiral phosphoric acid catalyst TRIP, is largely

  无环酮衍生的氧碳鎓离子作为中间体参与许多可提供有价值产物的反应，然而，到目前为止，它们仍在努力进行不对称催化。我们报告说，一种容易获得的手性羧酸催化剂对无环酮衍生的三取代氧碳鎓离子的不对称环化产生控制，从而提供了对高对映体富集的含有四取代立体异构中心的二氢吡喃产品的访问。羧酸催化剂的高酸度超过了众所周知的手性磷酸催化剂TRIP的酸度，很大程度上是由于通过分子内阴离子键合到硫脲位点上的羧酸盐共轭碱的稳定化而产生的。