1,3-二氯-2-碘-5-(三氟甲基)苯 | 175205-56-8

• 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: 1,3-二氯-2-碘-5-(三氟甲基)苯
• 中文别名: 3,5-二氯-4-碘代三氟甲苯；3,5-二氯-4-碘三氟甲苯
• 英文名称: 1,3-dichloro-2-iodo-5-(trifluoromethyl)benzene
• CAS: 175205-56-8
• 化学式: C₇H₂Cl₂F₃I
• mdl: MFCD00084997
• 分子量: 340.899
• InChiKey: RLCCFAVBZGICHD-UHFFFAOYSA-N

物化性质

• 沸点：
  119 °C
• 密度：
  2.018±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2903999090
• 危险类别：
  IRRITANT
• 安全说明：
  S23,S26,S36

SDS

Name:	1 3-Dichloro-2-iodo-5-(trifluoromethyl)benzene 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	175205-56-8

Section 1 - Chemical Product MSDS Name:1 3-Dichloro-2-iodo-5-(trifluoromethyl)benzene 97% Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175205-56-8	1,3-Dichloro-2-iodo-5-(trifluoromethyl	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

---

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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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.

---

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

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# 175205-56-8: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless - pink
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 80 - 82 deg C @1.2mmHg
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: C7H2Cl2F3I
Molecular Weight: 341

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
None reported.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, hydrogen iodide, iodine, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175205-56-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Dichloro-2-iodo-5-(trifluoromethyl)benzene - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 175205-56-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175205-56-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175205-56-8 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3-二氯-2-碘-5-(三氟甲基)苯 在 正丁基锂 、 magnesium 作用下， 以 四氢呋喃 、 2-甲基戊烷 为溶剂， 反应 37.0h， 生成
  参考文献：
  名称：

  取代间三苯基锂配合物的结构和电子研究

  摘要：

  的效果对3'-取代在一系列的结构和电子性质米三联苯锂配合物[R-氩＃ -Li] 2（R =吨-Bu 1，森达3 2，H 3，氯4，CF 3 5 ;其中R–Ar ＃ = 2,6- {2,6-Xyl} 2 -4-RC 6 H 2和2,6-Xyl = 2,6-Me 2 C 6 H 3）已被调查。X射线晶体学分析显示该复合物在结构上相似，整个系列中的C–M–C键长度和角度几乎没有变化。但是，深入的NMR光谱研究显示出显着的电子差异，表明对位取代的配合物的7 Li { 1 H} NMR化学位移与其Hammett常数之间存在线性关系。侧翼甲基质子在1 H NMR光谱中显示出相似的电子位移，这已通过存在空间Li⋯H相互作用而合理化，如二维7 Li - 1所证明的那样。H异核Overhauser光谱（HOESY）。在这两种情况下，均发现吸电子取代基引起高场峰移。采用计算分析来说明这些趋势。

  DOI：

  10.1039/d0dt03972a
• 作为产物：
  描述：

  2,6-二氯-4-三氟甲基苯胺 在 硫酸 、 溶剂黄146 、 sodium nitrite 、 potassium iodide 作用下， 以 水 为溶剂， 反应 4.0h， 以52%的产率得到1,3-二氯-2-碘-5-(三氟甲基)苯
  参考文献：
  名称：

  氟苯腈激发的异恶唑啉和异恶唑的合成

  摘要：

  摘要 已知苯基吡唑（或芳基吡唑）作为GABA受体上的GABA门控氯离子通道的非竞争性抑制剂极为有效。该项目涉及合成新型异恶唑和异恶唑啉杂环，它们的结构特征与市售的苯基吡唑氟虫腈相似。合成适当取代的苯乙烯和苯乙炔后，再与几种脂肪族腈氧化物进行1,3-偶极环加成反应，这些化合物是由醛肟与漂白剂原位制备的。确定了这些专门的烯烃和炔烃双亲亲试剂的相对反应速率。 已知苯基吡唑（或芳基吡唑）作为GABA受体上的GABA门控氯离子通道的非竞争性抑制剂极为有效。该项目涉及合成新型异恶唑和异恶唑啉杂环，它们的结构特征与市售的苯基吡唑氟虫腈相似。合成适当取代的苯乙烯和苯乙炔后，再与几种脂肪族腈氧化物进行1,3-偶极环加成反应，这些化合物是由醛肟与漂白剂原位制备的。确定了这些专门的烯烃和炔烃双亲亲试剂的相对反应速率。

  DOI：

  10.1055/s-0034-1378737

文献信息

• [EN] PYRIDINE AND PYRIMIDINE CARBOXYLATE HERBICIDES AND METHODS OF USE THEREOF<br/>[FR] HERBICIDES CARBOXYLATES DE PYRIDINE ET DE PYRIMIDINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：DOW AGROSCIENCES LLC

  公开号：WO2019084353A1

  公开（公告）日：2019-05-02

  Provided herein are pyridine and pyrimidine carboxylates and their derivatives, and compositions and methods of use thereof as herbicides.

  本文提供吡啶和嘧啶羧酸盐及其衍生物，以及它们作为除草剂的组合物和使用方法。
• Synthesis of Isoxazolines and Isoxazoles Inspired by Fipronil
  作者：Robert Sammelson、Daniel Miller、Christopher Bailey

  DOI：10.1055/s-0034-1378737

  日期：——

  isoxazoline heterocycles that have similar structural features to the commercially used phenylpyrazole, fipronil. Synthesis of the appropriately substituted styrenes and phenylacetylenes is followed by 1,3-dipolar cycloaddition reaction with several aliphatic nitrile oxides, which are prepared in situ from aldoximes with bleach. Relative reaction rates were determined for these specialized alkene and

  摘要 已知苯基吡唑（或芳基吡唑）作为GABA受体上的GABA门控氯离子通道的非竞争性抑制剂极为有效。该项目涉及合成新型异恶唑和异恶唑啉杂环，它们的结构特征与市售的苯基吡唑氟虫腈相似。合成适当取代的苯乙烯和苯乙炔后，再与几种脂肪族腈氧化物进行1,3-偶极环加成反应，这些化合物是由醛肟与漂白剂原位制备的。确定了这些专门的烯烃和炔烃双亲亲试剂的相对反应速率。 已知苯基吡唑（或芳基吡唑）作为GABA受体上的GABA门控氯离子通道的非竞争性抑制剂极为有效。该项目涉及合成新型异恶唑和异恶唑啉杂环，它们的结构特征与市售的苯基吡唑氟虫腈相似。合成适当取代的苯乙烯和苯乙炔后，再与几种脂肪族腈氧化物进行1,3-偶极环加成反应，这些化合物是由醛肟与漂白剂原位制备的。确定了这些专门的烯烃和炔烃双亲亲试剂的相对反应速率。
• Synthesis, Characterization and Real Molecule DFT Calculations for Neutral Organogallium(I) Aryl Dimers and Monomers: Weakness of GalliumGallium Bonds in Digallenes and Digallynes
  作者：Zhongliang Zhu、Roland C. Fischer、Bobby D. Ellis、Eric Rivard、W. Alexander Merrill、Marilyn M. Olmstead、Philip P. Power、J. D. Guo、Shigeru Nagase、Lihung Pu

  DOI：10.1002/chem.200900201

  日期：2009.5.18

  Move closer: The galliumgallium bond strength in terphenyl gallium(I) dimers [ArGaGaAr] (see figure) is similar to those in other molecules with closed shell interactions, implying that the GaGa bond in doubly reduced Na2[ArGaGaAr] is much closer to a single than a triple one.

  靠拢：镓在三联苯镓镓粘结强度（I）二聚体[ArGaGaAr]（见图）是类似于在与封闭壳的相互作用的其它分子，这意味着Ga的嘎键在成倍减少的Na 2 [ArGaGaAr]比单人更接近单身。
• [EN] NITROGEN-CONTAINING HETEROCYCLIC DERIVATIVE, AND COMPOSITION AND PHARMACEUTICAL USE THEREOF<br/>[FR] DÉRIVÉ HÉTÉROCYCLIQUE CONTENANT DE L'AZOTE, COMPOSITION ET UTILISATION PHARMACEUTIQUE DE CELUI-CI<br/>[ZH] 一种含氮杂环衍生物及其组合物和药学上的应用
  申请人：[en]TIBET HAISCO PHARMACEUTICAL CO., LTD.;[zh]西藏海思科制药有限公司

  公开号：WO2024012570A1

  公开（公告）日：2024-01-18

  一种通式(I)所述的化合物或者其立体异构体、氘代物、溶剂化物、前药、代谢产物、药学上可接受的盐或共晶，及其中间体，以及在AR相关疾病如癌症中的用途。 B-L-K (I)
• Synthesis of a Tritium-Labeled, Fipronil-Based, Highly Potent, Photoaffinity Probe for the GABA Receptor
  作者：Robert E. Sammelson、John E. Casida

  DOI：10.1021/jo034520z

  日期：2003.10.1

  3-4-[1-(2,6-Dichloro-4-trifluoromethylphenyl)pyrazolo]}-3-(trifluoromethyl)diazirine is a fipronil-based (i.e. fiprole), high-affinity probe for the GABA receptor. For synthesis of the tritium-labeled version of this trifluoromethyldiazirinylfiprole ([H-3]TDF) the required intermediate, 3-4-[1-(2,6-dichloro-3-iodo-4-trifluoromethylphenyl)-5-iodopyrazolo]}-3-(trifluoromethyl)diazirine, was prepared in 10 steps from pyrazole and 3,5-dichloro-4-fluorobenzotrifluoride. One of the key transformations was lithiation and subsequent iodination of the 4-(2,2,2-trifluoro-1-hydroxyethyl)pyrazole intermediate. The last step involved reduction of the diiodofiprole with tritium, Pd/C, and triethylamine in ethyl acetate and afforded [H-3]TDF with a specific activity of 15 Ci/mmol and 99% radiopurity.