2,4-二氯-3,5-二硝基苯甲酸 | 52729-03-0

• 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: 2,4-二氯-3,5-二硝基苯甲酸
• 中文别名: 2,4-二氯-3.5-二硝基苯甲酸
• 英文名称: 2,4-dichloro-3,5-dinitrobenzoic acid
• 英文别名: 2,4-dichloro-3,5-dinitro-benzoic acid；2,4-Dichlor-3,5-dinitro-benzoesaeure
• CAS: 52729-03-0
• 化学式: C₇H₂Cl₂N₂O₆
• mdl: MFCD00010131
• 分子量: 281.009
• InChiKey: OCJYCLPVZHBZRL-UHFFFAOYSA-N

物化性质

• 熔点：
  212-213 °C(lit.)
• 沸点：
  433.7±45.0 °C(Predicted)
• 密度：
  2.1688 (rough estimate)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，未有已知危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 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：
  129
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2916399090

SDS

Version 1.2
Regulation (EC) No 1907/2006

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1 - Product and Company Information

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Product Name 2,4-DICHLORO-3,5-DINITROBENZOIC ACID,
95 %

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2 - Hazards Identification

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SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
Irritating to eyes, respiratory system and skin.

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3 - Composition/Information on Ingredients

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Product Name CAS # EC no Annex I
Index Number
2,4-DICHLORO-3,5-DINITROBENZOIC 52729-03-0 258-136-3 None
ACID, 95%
Formula C7H2Cl2N2O6
Molecular Weight 281,0100 AMU

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4 - First Aid Measures

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AFTER INHALATION
If inhaled, remove to fresh air. If not breathing give
artificial respiration. If breathing is difficult, give oxygen.
AFTER SKIN CONTACT
In case of contact, immediately wash skin with soap and copious
amounts of water.
AFTER EYE CONTACT
In case of contact, immediately flush eyes with copious amounts
of water for at least 15 minutes.
AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician.

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5 - Fire Fighting Measures

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ALDRICH www.molbase.com
EXTINGUISHING MEDIA
Suitable: Water spray. Carbon dioxide, dry chemical powder, or
appropriate foam.
SPECIAL RISKS
Specific Hazard(s): Emits toxic fumes under fire conditions.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-contained breathing apparatus and protective clothing
to prevent contact with skin and eyes.

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6 - Accidental Release Measures

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PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Wear self-contained breathing apparatus, rubber boots, and heavy
rubber gloves.
METHODS FOR CLEANING UP
Sweep up, place in a bag and hold for waste disposal. Avoid
raising dust. Ventilate area and wash spill site after material
pickup is complete.

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7 - Handling and Storage

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HANDLING
Directions for Safe Handling: Avoid contact and inhalation. Do
not get in eyes, on skin, on clothing.
STORAGE
Conditions of Storage: Keep tightly closed. Store in a cool dry
place.

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8 - Exposure Controls / Personal Protection

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ENGINEERING CONTROLS
Safety shower and eye bath. Mechanical exhaust required.
GENERAL HYGIENE MEASURES
Wash thoroughly after handling. Wash contaminated clothing before
reuse.
PERSONAL PROTECTIVE EQUIPMENT
Respiratory Protection: Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US)
or CEN (EU). Where risk assessment shows air-purifying respirators
are appropriate use a dust mask type N95 (US) or type P1 (EN 143)
respirator.
Hand Protection: Rubber gloves.
Eye Protection: Chemical safety goggles.

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9 - Physical and Chemical Properties

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pH N/A
BP/BP Range N/A
MP/MP Range 212,000. - 213,000 °
C.
Flash Point N/A
Flammability N/A
Autoignition Temp N/A
Oxidizing Properties N/A
ALDRICH www.molbase.com
Explosive Properties N/A
Explosion Limits N/A
Vapor Pressure N/A
Partition Coefficient N/A
Viscosity N/A
Vapor Density N/A
Saturated Vapor Conc. N/A
Evaporation Rate N/A
Bulk Density N/A
Decomposition Temp. N/A
Solvent Content N/A
Water Content N/A
Surface Tension N/A
Conductivity N/A
Miscellaneous Data N/A
Solubility N/A

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10 - Stability and Reactivity

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STABILITY
Materials to Avoid: Strong oxidizing agents, Strong bases.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
Nitrogen oxides, Hydrogen chloride gas.

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11 - Toxicological Information

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SIGNS AND SYMPTOMS OF EXPOSURE
To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
ROUTE OF EXPOSURE
Inhalation: Material is irritating to mucous membranes and upper
respiratory tract.
Multiple Routes: Causes eye and skin irritation. May be harmful
by inhalation, ingestion, or skin absorption.

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12 - Ecological Information

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No data available.

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13 - Disposal Considerations

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SUBSTANCE DISPOSAL
Dissolve or mix the material with a combustible solvent and burn
in a chemical incinerator equipped with an afterburner and
scrubber. Observe all federal, state, and local environmental
regulations.

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14 - Transport Information

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RID/ADR
Non-hazardous for road transport.
IMDG
Non-hazardous for sea transport.
IATA
Non-hazardous for air transport.
ALDRICH www.molbase.com

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15 - Regulatory Information

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CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
INDICATION OF DANGER: Xi
Irritant.
R-PHRASES: 36/37/38
Irritating to eyes, respiratory system and skin.
S-PHRASES: 26-37/39
In case of contact with eyes, rinse immediately with plenty of
water and seek medical advice. Wear suitable gloves and
eye/face protection.
COUNTRY SPECIFIC INFORMATION
Germany
WGK: 3
Self-Classification

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16 - Other Information

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WARRANTY
The above information is believed to be correct but does not
purport to be all inclusive and shall be used only as a guide. The
information in this document is based on the present state of our
knowledge and is applicable to the product with regard to
appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
ALDRICH www.molbase.com

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,4-二氯-3,5-二硝基苯甲酸 在 氢氧化钾 、 lithium hydroxide 、 双氧水 、 N,N'-羰基二咪唑 作用下， 以 乙醇 、 溶剂黄146 为溶剂， 生成 2,3,4,5-Tetrakis(methylsulfonyl)benzoesaeure
  参考文献：
  名称：

  Nitro displacement by methanethiol anion. Synthesis of bis-, tris-, tetrakis-, and pentakis(methylthio)benzoic acids and related derivatives

  摘要：

  DOI：

  10.1021/jo00404a047
• 作为产物：
  描述：

  2,4-二氯苯甲酸 在 硝酸 作用下， 生成 2,4-二氯-3,5-二硝基苯甲酸
  参考文献：
  名称：

  Borsche; Bahr, Justus Liebigs Annalen der Chemie, 1913, vol. 402, p. 108

  摘要：

  DOI：

文献信息

• Anti-viral and anti-cancer agents
  申请人：RADOPATH LIMITED

  公开号：EP0677292A1

  公开（公告）日：1995-10-18

  2-chloro-5-nitrobenzoic acid and various other chloro and nitro substitute benzoic acid derivatives are disclosed for administration in tablet or injectable solution form for the prophylaxis and therapy of neoplasm or viral infection. The active compounds have surprising efficacy in various treatment regimes and have particular application to HIV-infection and demonstrate various beneficial effects, including regression of lesions in HIV-related Kaposi's sarcoma.

  2-氯-5-硝基苯甲酸以及各种其他氯代和硝基取代的苯甲酸衍生物被披露用于以片剂或可注射溶液形式给药，用于预防和新生物或病毒感染的 治疗。这些活性化合物在各种治疗方案中显示出惊人的疗效，特别适用于HIV感染，并在HIV相关的卡波西肉瘤中显示出各种有益效果，包括病变的消退。
• Substituted<i>N</i>-cyanomethyl-2-halo-<i>N</i>-methylarenecarboxamides as precursors of 1,4-benzothiazepines
  作者：Wolfgang Dölling、Alexander Perjéssy、Ingrid Schaller、Alfred Kolbe

  DOI：10.1002/jhet.5570350141

  日期：1998.1

  2-Halogeno substituted N-cyanomethyl-N-methylbenzamides 1a-1i were investigated in a correlation analysis by ir spectroscopy to determine the conformational behavior. Compound 1h gives 4-methyl-2-methylthio-8-nitro-5-oxo-4,5-dihydro-1,4-benzothiazepine-3-carbonitrile 3 by dithiocarboxylation procedure whereas 1b was not able to react to heterocyclic seven-membered ring system.

  用红外光谱法在相关分析中研究了2-卤代基取代的N-氰甲基-N-甲基苯甲酰胺1a-1i，以确定其构象行为。化合物1h通过二硫代羧化方法得到4-甲基-2-甲基硫代-8-硝基-5-氧代-4,5-二氢-1,4-苯并硫杂氮杂-3-甲腈3，而1b不能与杂环七元反应铃声系统。
• Colorant compounds
  申请人：Banning H. Jeffrey

  公开号：US20060020141A1

  公开（公告）日：2006-01-26

  Compounds of the formula wherein M is either (1) a metal ion having a positive charge of +y wherein y is an integer which is at least 2, said metal ion being capable of forming a compound with at least two chromogen moieties, or (2) a metal-containing moiety capable of forming a compound with at least two chromogen moieties, z is an integer representing the number of chromogen moieties associated with the metal and is at least 2, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , a, b, c, d, Y, and z are as defined herein, Q − is a COO − group or a SO 3 — group, A is an organic anion, and CA is either a hydrogen atom or a cation associated with all but one of the Q − groups.

  式中的化合物，其中M是一个带有正电荷+y的金属离子，其中y是至少为2的整数，该金属离子能够与至少两个色团基团形成化合物，或者M是一个含金属基团的基团，能够与至少两个色团基团形成化合物，z是表示与金属相关的色团基团数量的整数，至少为2，R1、R2、R3、R4、R5、R6、R7、a、b、c、d、Y和z的定义如上所述，Q-是一个COO-基团或SO3-基团，A是一个有机阴离子，CA是一个氢原子或与除一个Q-基团之外的所有Q-基团相关联的阳离子。
• 3-Cyano-oxanilic acid derivatives
  申请人：The Upjohn Company

  公开号：US04091011A1

  公开（公告）日：1978-05-23

  It has now been discovered that compounds of FIG. 1 ##STR1## are useful in the prophylactic treatment of sensitized humans and animals for allergy and all anaphylactic reactions of a reagin or non-reagin mediated nature. The compounds are formulated with pharmaceutical carriers for oral, parenteral, inhalation, or rectal means of administration. Certain compounds are novel.

  现在已经发现，FIG.1中化合物##STR1##在预防治疗对过敏原或非过敏原介导的变态反应敏感的人和动物中非常有用。这些化合物与药物载体配制，可通过口服、注射、吸入或直肠途径给药。其中某些化合物是新颖的。
• Anti-allergic oxanilates
  申请人：The Upjohn Company

  公开号：US04169153A1

  公开（公告）日：1979-09-25

  It has now been discovered that compounds of FIG. I ##STR1## are useful in the prophylactic treatment of sensitized humans and animals for allergy and all anaphylactic reactions of a reagin or non-reagin mediated nature. The compounds are formulated with pharmaceutical carriers for oral, parenteral, inhalation, or rectal means of administration. Certain compounds are novel.

  现在已经发现，FIG. I的化合物##STR1##在预防治疗过敏反应和所有抗原或非抗原介导的过敏反应的敏感人类和动物方面非常有用。这些化合物与药物载体配制，用于口服、注射、吸入或直肠给药。某些化合物是新颖的。

表征谱图