5-氯-2-碘三氟甲苯 | 23399-77-1

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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: 5-氯-2-碘三氟甲苯
• 中文别名: 5-氯-2-碘代苯并三氟
• 英文名称: 4-chloro-1-iodo-2-(trifluoromethyl)benzene
• 英文别名: 5-chloro-2-iodobenzotrifluoride；4-chloro-2-trifluoromethyliodobenzene
• CAS: 23399-77-1
• 化学式: C₇H₃ClF₃I
• 分子量: 306.454
• InChiKey: DRMQJFVDZWIKTE-UHFFFAOYSA-N

物化性质

• 熔点：
  29-31 °C
• 沸点：
  219.6±40.0 °C(Predicted)
• 密度：
  1.97
• 闪点：
  >110℃
• 稳定性/保质期：
  在常温常压下稳定，应避免接触强氧化剂和强酸。

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 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：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2903999090
• 危险性防范说明：
  P264,P270,P273,P280,P301+P312+P330,P305+P351+P338,P337+P313,P501
• 危险性描述：
  H302,H319,H413
• 储存条件：
  储存在阴凉、干燥的地方。

SDS

Name:	5-Chloro-2-Iodobenzotrifluoride 99% Material Safety Data Sheet
Synonym:	4-Chloro-1-Iodo-2-(Trifluoromethyl)Benzen
CAS:	23399-77-1

Section 1 - Chemical Product MSDS Name:5-Chloro-2-Iodobenzotrifluoride 99% Material Safety Data Sheet
Synonym:4-Chloro-1-Iodo-2-(Trifluoromethyl)Benzen

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
23399-77-1	5-Chloro-2-Iodobenzotrifluoride	99	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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 immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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:

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

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 23399-77-1: United States OSHA: 2.5 mg/m3 TWA (as F) (listed under Fluorides).2.5 mg/m3 TWA (as F) (listed under Fluorides).
France - VME: (listed as fluorides): 2.5 mg/m3 VME (as F) Germany: (listed as fluorides): 2.5 mg/m3 VME (as F) Malaysia: (listed as fluorides): 2.5 mg/m3 TWA (as F) Netherlands: (listed as fluorides): 3.5 mg/m3 STEL (as F) 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid above room te
Color: clear slight brown
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 29.00 - 31.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density: 1.9740g/cm3
Molecular Formula: C7H3ClF3I
Molecular Weight: 306.44

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases, chlorine, fluoride fumes, fluorine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 23399-77-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Chloro-2-Iodobenzotrifluoride - 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable 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# 23399-77-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 23399-77-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 23399-77-1 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：

  5-氯-2-碘三氟甲苯 在 四(三苯基膦)钯 potassium carbonate 、 间氯过氧苯甲酸 作用下， 以 1,4-二氧六环 、 氯仿 为溶剂， 反应 26.0h， 生成 4-(2-trifluoromethyl-4-chlorophenyl)pyridine-N-oxide
  参考文献：
  名称：

  PYRIDINE COMPOUND AND USE THEREOF FOR PEST CONTROL

  摘要：

  公开号：

  EP2332936B1
• 作为产物：
  描述：

  2-氨基-5-氯三氟甲苯 在 盐酸 、 sodium nitrite 、 potassium iodide 作用下， 以 水 为溶剂， 反应 0.42h， 以84%的产率得到5-氯-2-碘三氟甲苯
  参考文献：
  名称：

  具有邻甲硅烷基的三氟甲基芳烃的单键断裂

  摘要：

  实现了在邻位带有氢甲硅烷基的三氟甲基芳烃的单个C-F键的转变。在亲核试剂的存在下，通过三苯甲基阳离子对氢甲硅烷基的活化可以实现选择性的CF键功能化，例如通过烯丙基化，羧化或氯化反应。所得氟甲硅烷基芳烃的进一步衍生得到各种芳族二氟亚甲基化合物。

  DOI：

  10.1002/anie.201604776

文献信息

• [EN] 6-PHENYL-1H-IMIDAZO[4,5-C]PYRIDINE-4-CARBONITRILE DERIVATIVES AS CATHEPSIN INHIBITORS<br/>[FR] DÉRIVÉS DE 6-PHÉNYL-1H-IMIDAZO[4,5-C]PYRIDINE-4-CARBONITRILE COMME INHIBITEUR DE LA CATHEPSINE
  申请人：ORGANON NV

  公开号：WO2009010491A1

  公开（公告）日：2009-01-22

  The present invention relates to 6-phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile derivatives having the general Formula (I), to pharmaceutical compositions comprising the same as well as to the use of these derivatives for the preparation of a medicament for the treatment of cathepsin S related diseases such asatherosclerosis,obesity, inflammation and immune disorders, such as rheumatoid arthritis, psoriasis, cancer,and chronic pain, such as neuropathic pain.

  本发明涉及具有通式（I）的6-苯基-1H-咪唑[4,5-c]吡啶-4-碳腈衍生物，以及包含相同的药物组合物，以及利用这些衍生物制备用于治疗与S蛋白酶相关疾病的药物，如动脉粥样硬化、肥胖、炎症和免疫紊乱，如类风湿性关节炎、牛皮癣、癌症和慢性疼痛，如神经病性疼痛。
• Novel Bicyclic Pyridinones
  申请人：Pfizer Inc.

  公开号：US20140088111A1

  公开（公告）日：2014-03-27

  Compounds and pharmaceutically acceptable salts of the compounds are disclosed, wherein the compounds have the structure of Formula I as defined in the specification. Corresponding pharmaceutical compositions, methods of treatment, methods of synthesis, and intermediates are also disclosed.

  所述化合物及其药用可接受盐已被披露，其中所述化合物具有规范中定义的Formula I结构。相应的药用组合物、治疗方法、合成方法和中间体也已被披露。
• BICYCLICALLY SUBSTITUTED URACILS AND THE USE THEREOF
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20150148340A1

  公开（公告）日：2015-05-28

  The present application relates to novel bicyclically substituted uracil derivatives, to processes for preparation thereof, to the use thereof alone or in combinations for treatment and/or prophylaxis of diseases, and to the use thereof for production of medicaments for treatment and/or prophylaxis of diseases.

  本申请涉及新颖的双环替代尿嘧啶衍生物，其制备方法，单独或组合使用以治疗和/或预防疾病，以及用于生产治疗和/或预防疾病药物的用途。
• 6-PHENYL-1H-IMIDAZO[4,5-c]PYRIDINE-4-CARBONITRILE DERIVATIVES
  申请人：Cai Jiaqiang

  公开号：US20090099172A1

  公开（公告）日：2009-04-16

  The present invention relates to 6-phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile derivatives having the general Formula I to pharmaceutical compositions comprising the same as well as to the use of these derivatives for the preparation of a medicament for the treatment of cathepsin S related diseases such as atherosclerosis, obesity, inflammation and immune disorders, such as rheumatoid arthritis, psoriasis, cancer, and chronic pain, such as neuropathic pain.

  本发明涉及具有通式I的6-苯基-1H-咪唑[4,5-c]吡啶-4-腈衍生物，以及包含它们的药物组合物，以及利用这些衍生物制备用于治疗与S蛋白酶相关疾病的药物，如动脉粥样硬化、肥胖、炎症和免疫紊乱，如类风湿性关节炎、牛皮癣、癌症和慢性疼痛，如神经病性疼痛。
• Phenylimidazolidine preparation process
  申请人：Hoechst Marion Roussel

  公开号：US06107488A1

  公开（公告）日：2000-08-22

  A subject of the invention is a preparation process for the products of formula (I): ##STR1## in which R.sub.1 and R.sub.2 represent in particular hydrogen, cyano, halogen or amino,R.sub.3 represents in particular hydrogen or hydroxyl alkyl, R.sub.4 and R.sub.5 represent in particular optionally substituted alkyl, X and y represent oxygen or sulphur, characterized in that a product of formula (A): ##STR2## is prepared in which W represents a halogen atom or a hydantoin derivative, which is subjected to various reactions in order to obtain the products of formula (I), all their isomers and their salts.

  发明的一个主题是一种用于制备式(I)产品的制备过程：##STR1##其中R.sub.1和R.sub.2特指氢、氰基、卤素或氨基，R.sub.3特指氢或羟基烷基，R.sub.4和R.sub.5特指可选择取代的烷基，X和y代表氧或硫，其特征在于制备式(A)的产物：##STR2##其中W代表卤素原子或嗪二酮衍生物，经过各种反应以获得式(I)产品，其所有异构体及其盐。