1-氯-4-碘-2,5-二甲氧基苯 | 90064-46-3

• 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: 1-氯-4-碘-2,5-二甲氧基苯
• 英文名称: 1-chloro-4-iodo-2,5-dimethoxybenzene
• 英文别名: 1-chloro-4-iodo-2,5-dimetoxybenzene；1-chloro-4-iodo-2,5-dimethoxy-benzene；1-Chlor-4-jod-2,5-dimethoxy-benzol
• CAS: 90064-46-3
• 化学式: C₈H₈ClIO₂
• mdl: MFCD00048028
• 分子量: 298.508
• InChiKey: PABWCPGHJWYJSC-UHFFFAOYSA-N

物化性质

• 熔点：
  115-116
• 沸点：
  324.8±42.0 °C(Predicted)
• 密度：
  1.740±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38

SDS

Name:	1-Chloro-4-iodo-2 5-dimethoxybenzene 97% Material Safety Data Sheet
Synonym:
CAS:	90064-46-3

Section 1 - Chemical Product MSDS Name:1-Chloro-4-iodo-2 5-dimethoxybenzene 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
90064-46-3	1-Chloro-4-iodo-2,5-dimethoxybenzene	97%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Light sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
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:
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. Do not store in direct sunlight. 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# 90064-46-3: 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: Solid
Color: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 115 - 116 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: C8H8ClIO2
Molecular Weight: 299

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, light.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, hydrogen iodide, iodine, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 90064-46-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Chloro-4-iodo-2,5-dimethoxybenzene - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 90064-46-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 90064-46-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 90064-46-3 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：

  1-氯-4-碘-2,5-二甲氧基苯 在 硝酸 、 铜 作用下， 生成 2-chloro-5-(2-chloro-phenyl)-[1,4]benzoquinone
  参考文献：
  名称：

  Nilsson, Acta Chemica Scandinavica (1947), 1958, vol. 12, p. 537,542

  摘要：

  DOI：
• 作为产物：
  描述：

  对苯二甲醚 在 一氯化碘 作用下， 以 二氯甲烷 为溶剂， 以23%的产率得到1-氯-4-碘-2,5-二甲氧基苯
  参考文献：
  名称：

  Radiohalogen-labeled imaging agents. 3. Compounds for measurement of brain blood flow by emission tomography

  摘要：

  The radioiodine-labeled amines currently available as brain-imaging agents, based on our previous work and that of others, are prepared either by exchange labeling or by direct iodination of a protected intermediate. The intrinsic slowness of these processes limits their potential for use with the positron-emitting 122I, as it has a half-life of only 3.6 min. This isotope has advantages of a low dose to the patient and availability from a generator containing the parent 20-h 122Xe. To develop a radiopharmaceutical in which 122I could be utilized, we prepared a number of secondary and tertiary amines (maintaining the 2,5-dimethoxy substitution pattern which allows direct iodination at the 4-position) with 131I. The organ distributions of these compounds were studied, and the best properties were found in the N,N-dimethyl homologue (2,5-dimethoxy-N,N-dimethyl-4-iodoamphetamine). This compound was successfully synthesized in a matter of seconds, with a chemical yield and radioactive purity both in excess of 90% and an incorporation efficiency of radioiodine of about 40%.

  DOI：

  10.1021/jm00374a023

文献信息

• Sur les quinones dérivées du diphényle formées par oxydation d'éthers de benzohydroquinones substiuées
  作者：Th. Posternak、W. Alcalay、R. Luzzati、A. Tardent

  DOI：10.1002/hlca.19480310232

  日期：——

  Les quinones obtenues par oxydation d'éthers de benzhydroquinones substituées dérivent de la diphénoquinone-3,6 et noncomme on I'avait indiqué autrefois, de la diphénoquinone-6,6′.

  苯醌在二氢醌对苯二酚的氧化反应中取代了对苯二酚醌-3,6，而在对苯二酚对苯二酚-6,6'上我很不受欢迎。
• Combination of FBPase inhibitors and antidiabetic agents useful for the treatment of diabetes
  申请人：——

  公开号：US20030073728A1

  公开（公告）日：2003-04-17

  A combination therapy of at least one FBPase inhibitor and at least one other antidiabetic agent is disclosed.

  揭示了至少一种FBPase抑制剂和至少一种其他抗糖尿病药物的联合治疗。
• A Facile Synthesis of 1,4-Dialkoxy-2,5-diiodobenzenes:  Reaction of Dialkoxybenzenes with Iodine Monochloride in Alcoholic Solvents
  作者：Koji Wariishi、Sin-ichi Morishima、Yoshio Inagaki

  DOI：10.1021/op025566h

  日期：2003.1.1

  A facile synthesis of 1,4-dialkoxy-2,5-diiodobenzenes via diiodination of the corresponding dialkoxybenzenes with iodine monochloride has been developed. Employment of an alcoholic solvent as a reaction medium is crucial for attaining a high yield; the reaction in a nonalcoholic solvent usually resulted in a poor yield. The diiodobenzene derivatives are useful intermediates in the synthesis of such

  已经开发出通过相应的二烷氧基苯与一氯化碘的二碘化反应来简便地合成 1,4-二烷氧基-2,5-二碘苯。使用醇溶剂作为反应介质对于获得高产率至关重要；在非醇溶剂中的反应通常导致产率低。二碘苯衍生物是合成可溶性亚苯基亚乙烯基聚合物和7,7,8,8-四氰基醌二甲烷的二烷氧基衍生物等先进材料的有用中间体。
• Novel aryl fructose-1,6-Bisphosphatase inhibitors
  申请人：Metabasis Therapeutics, Inc.

  公开号：US20020040014A1

  公开（公告）日：2002-04-04

  Novel FBPase inhibitors of the formula I 1 are useful in the treatment of diabetes and other conditions associated with elevated blood glucose.

  新型的FBPase抑制剂I1式样对于治疗糖尿病和其他与血糖升高相关的疾病非常有用。
• Copper-Mediated Trifluoromethylation of Heteroaromatic Compounds by Trifluoromethyl Sulfonium Salts
  作者：Cheng-Pan Zhang、Zong-Ling Wang、Qing-Yun Chen、Chun-Tao Zhang、Yu-Cheng Gu、Ji-Chang Xiao

  DOI：10.1002/anie.201006823

  日期：2011.2.18

  Copper is king! A convenient method for the synthesis of trifluoromethylated heteroaromatic compounds under mild conditions has been developed based on the observation that 1 can be reduced by certain metals (see scheme). Substrate 1 is assumed to be reduced by copper via a single‐electron transfer mechanism, and CuCF3 is the most probable intermediate in this reaction. DMF=N,N‐dimethylformamide, Tf=triflate

  铜为王！基于观察到某些金属可以还原1的现象，开发了一种在温和条件下合成三氟甲基化杂芳族化合物的简便方法（参见方案）。假设通过单电子转移机理将底物1还原为铜，而CuCF 3是该反应中最可能的中间体。DMF = N，N-二甲基甲酰胺，Tf =三氟甲磺酸。

表征谱图