2,4,6-三氯-1,3-二硝基苯 | 6284-83-9

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类硝化物
• 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: 2,4,6-三氯-1,3-二硝基苯
• 中文别名: 1，2，4-三氯-3，5-二硝基苯；1,3,5-三氯-2,4-二硝基苯；1,2,5-三氯-4,6-二硝基苯
• 英文名称: 1,3,5-trichloro-2,4-dinitrobenzene
• 英文别名: 2,4,6-trichloro-1,3-dinitrobenzene；1,3,5-trichlor-2,4-dinitrobenzene；1,3,5-trichloro-2,4-dinitro-benzene；1,3,5-Trichlor-2,4-dinitro-benzol；2,4-dinitro-1,3,5-trichlorobenzene；1,3,5-Trichlor-2,6-dinitro-benzol
• CAS: 6284-83-9
• 化学式: C₆HCl₃N₂O₄
• mdl: MFCD00024188
• 分子量: 271.444
• InChiKey: BPMOJGOPWSCNHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 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：
  91.6
• 氢给体数：
  0
• 氢受体数：
  4

ADMET

毒理性

• 副作用

高铁血红蛋白血症 - 血液中高铁血红蛋白含量增加；该化合物被归类为继发性毒性效应。

Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• 危险等级：
  6.1(b)
• 包装等级：
  III
• 危险类别：
  6.1(b)
• 危险品运输编号：
  UN 2811

SDS

Name:	1 3 5-Trichloro-2 4-dinitrobenzene 97% Material Safety Data Sheet
Synonym:
CAS:	6284-83-9

Section 1 - Chemical Product MSDS Name:1 3 5-Trichloro-2 4-dinitrobenzene 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6284-83-9	1,3,5-Trichloro-2,4-dinitrobenzene	97%	228-510-0

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: 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.
Ingestion:
Get medical aid. 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.
Notes to Physician:
Treat symptomatically and supportively.

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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:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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:
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# 6284-83-9: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C6HCl3N2O4
Molecular Weight: 271

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6284-83-9: CZ7890000 LD50/LC50:
Not available.
Carcinogenicity:
1,3,5-Trichloro-2,4-dinitrobenzene - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 6284-83-9: No information available.
Canada
CAS# 6284-83-9 is listed on Canada's NDSL List.
CAS# 6284-83-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6284-83-9 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,4,6-三氯-1,3-二硝基苯 在 硫酸 、 硝酸 作用下， 以76%的产率得到1,3,5-三氯-2,4,6-硝基苯
  参考文献：
  名称：

  COMPLEX COMPRISING A RARE-EARTH METAL ION AND A COMPLEXING MOIETY

  摘要：

  公开号：

  EP1019401B1
• 作为产物：
  描述：

  1,3,5-三氯苯 在 硝酸 、 硫酸 作用下， 反应 1.75h， 以96%的产率得到2,4,6-三氯-1,3-二硝基苯
  参考文献：
  名称：

  Orthohalogen substituents dramatically enhance hydrogen bonding of aromatic ureas in solution

  摘要：

  苯脲部分是超分子化学中普遍存在的合成子。本文报道，在尿素单元的邻位引入氯或溴原子是一种简单且极为有效的方法，可提升其分子间氢键供体的性质。该效应在溶液中的自聚二脲和单脲与强氢键受体的氢键作用两种情况下均得到了验证。

  DOI：

  10.1039/c3cc47447j

文献信息

• Liquid crystalline behavior of tetraaryl derivatives of benzo[c]cinnoline, tetraazapyrene, phenanthrene, and pyrene: the effect of heteroatom and substitution pattern on phase stability
  作者：Monika J. Sienkowska、John M. Farrar、Fan Zhang、Sharat Kusuma、Paul A. Heiney、Piotr Kaszynski

  DOI：10.1039/b615545f

  日期：——

  A series of closely related tetrasubstituted derivatives of benzo[c]cinnoline (1), tetraazapyrene (2), phenanthrene (3), and pyrene (4) were investigated for their mesogenic properties using thermal, optical, spectroscopic, and powder XRD analyses. Only three 3,4-dioctyloxyphenyl derivatives exhibited mesogenic properties. Substitution of N for CH (3 → 1 and 4 → 2 pairs) and also increase of the core element size (1 → 2 and 3 → 4 pairs) significantly increases the mesophase stability. The findings and observed trends were rationalized by analysis of conformational properties which included calculation of the planarization energy, and modeling of aliphatic chain density and fill fractions. MO calculations showed that the tetraaza derivative 2c is significantly electron deficient and suitable for electron conductive materials.

  一系列密切相关的四取代苯并[c]吡咯啉（1）、四烯氮（2）、菲（3）和芘（4）衍生物的介质性质通过热学、光学、光谱及粉末XRD分析进行了研究。只有三种3,4-二辛氧基苯衍生物表现出了介质特性。将N替换为CH（3→1和4→2对）以及核心元素尺寸的增加（1→2和3→4对）显著提高了相位稳定性。研究结果及观察到的趋势通过对构象特性的分析进行了合理化，包括平面化能量的计算，以及脂肪链密度和填充分数的建模。分子轨道计算显示，四氮衍生物2c显著缺电子，适合用于电子导电材料。
• Trialkoxy-substituted meta-phenylenediamines, a process for their
  申请人：L'Oreal

  公开号：US05002585A1

  公开（公告）日：1991-03-26

  Trialkoxy-substituted meta-phenylenediamines, a process for their preparation, and their use as couplers for oxidation dying of keratinous fibres and in particulate of human hair. 1,3,5-trialkoxy-meta-phenylenediamine of formula: ##STR1## in which: R.sub.1 and R.sub.2 denote, independently of each other, a hydrogen atom, an alkyl radical containing 1 to 4 carbon atoms or a mono- or polyhydroxyalkyl radical containing 2 or 3 carbon atoms, Z denotes an alkyl radical containing from 1 to 4 carbon atoms, provided that, when R.sub.1 and R.sub.2 simultaneously denote a hydrogen atom, Z does not denote the methyl radical, and the addition salts of this compound with an acid. Process for the preparation of these compounds and their use as coupler in oxidation dying compositions for hair.

  三个试验性的三烷氧基取代的间苯二胺，其制备方法，以及它们作为角蛋白纤维氧化染色的偶联剂和人类头发颗粒中的使用。式子为：##STR1## 其中：R.sub.1和R.sub.2独立地表示氢原子，含有1至4个碳原子的烷基基团或含有2或3个碳原子的单糖基或多糖基烷基基团，Z表示含有1至4个碳原子的烷基基团，但当R.sub.1和R.sub.2同时表示氢原子时，Z不表示甲基基团，以及该化合物与酸的加成盐。该化合物的制备方法及其在头发氧化染料组合物中作为偶联剂的用途。
• Nitration of 1,3,5-trichloro-2,4-dinitrobenzene: nitro-denitration
  作者：Roy B. Moodie、Malcolm A. Payne、Kenneth Schofield

  DOI：10.1039/c39830000233

  日期：——

  The title reaction effected in oleum at 150 °C gives a quantitative yield based on chlorine of a mixture of 1,3,5-trichloro-2,4,6-trinitrobenzene and 1,2,3,5-tetrachloro-4,6-dinitrobenzene; the dependence of product ratios on acidity, effects of additives, and results of isotopic-labelling studies indicates that the latter product is formed via reversible ipso-attack of nitronium ion at a nitro-substitute

  在150°C的发烟硫酸中进行的标题反应可得出基于氯的1,3,5-三氯-2,4,6-三硝基苯和1,2,3,5-四氯-4,6混合物的定量收率-二硝基苯；产物比例对酸度的依赖性，添加剂的作用以及同位素标记研究的结果表明，后者的产物是通过硝基取代位置上的硝基离子可逆的ipso攻击形成，然后进行亲核捕获而生成的二烯，可能是氧化后的亲电子形式的氯，用于与原料反应。
• Jackson; Wing, American Chemical Journal, 1887, vol. 9, p. 354
  作者：Jackson、Wing

  DOI：——

  日期：——
• Jackson; Gazzolo, American Chemical Journal, 1899, vol. 22, p. 59
  作者：Jackson、Gazzolo

  DOI：——

  日期：——

表征谱图