2-碘-5-氟甲苯 | 66256-28-8

• 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: 2-碘-5-氟甲苯
• 中文别名: 5-氟-2-碘甲苯
• 英文名称: 4-fluoro-1-iodo-2-methylbenzene
• 英文别名: 5-fluoro-2-iodotoluene；2-iodo-5-fluorotoluene；4-fluoro-2-methyl iodobenzene
• CAS: 66256-28-8
• 化学式: C₇H₆FI
• 分子量: 236.028
• InChiKey: VWBMDRDQJLUMMS-UHFFFAOYSA-N

物化性质

• 沸点：
  206.8±20.0℃ (760 Torr)
• 密度：
  1.788±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  82.1±5.9℃

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  9
• 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：
  1

安全信息

• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Fluoro-2-iodotoluene
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Fluoro-2-iodotoluene
CAS number: 66256-28-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H6FI
Molecular weight: 236

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, hydrogen Iodide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-碘-5-氟甲苯 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 60.0h， 以55%的产率得到2-(bromomethyl)-4-fluoro-1-iodobenzene
  参考文献：
  名称：

  A concise synthesis of chiral indanes as α 1A adrenoceptor partial agonists

  摘要：

  The synthesis of a series of chiral indanes with reported am partial agonist activity is outlined, applying a rhodium catalysed cyclisation for template construction. This method was extended to the asymmetric synthesis of lead compound PF-03774076 (1) which was prepared on >20 g scale in seven steps. Highlights include Rh-mediated cyclocarbonylation and an asymmetric alkene hydrogenation. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2015.10.004
• 作为产物：
  描述：

  3-氟甲苯 在 四氯化碳 、 硫酸 、 碘 、 sodium nitrite 作用下， 生成 3-氟-4-碘甲苯 、 2-碘-5-氟甲苯
  参考文献：
  名称：

  Varma; Raman; Nilkantiah, Journal of the Indian Chemical Society, 1944, vol. 21, p. 112,114

  摘要：

  DOI：

文献信息

• Palladium-Catalyzed Cascade CH Trifluoroethylation of Aryl Iodides and Heck Reaction: Efficient Synthesis of<i>ortho</i>-Trifluoroethylstyrenes
  作者：Hao Zhang、Pinhong Chen、Guosheng Liu

  DOI：10.1002/anie.201403793

  日期：2014.9.15

  A palladium‐catalyzed selective CH bond trifluoroethylation of aryl iodides has been explored. The reaction allows for the efficient synthesis of a variety of ortho‐trifluoroethyl‐substituted styrenes. Preliminary mechanistic studies indicate that the reaction might involve a key PdIV intermediate, which is generated through the rate‐determining oxidative addition of CF3CH2I to a palladacycle; the

  已探索了钯催化的芳基碘化物的选择性CH键三氟乙基化。该反应可有效合成多种邻三氟乙基取代的苯乙烯。初步的机理研究表明，该反应可能涉及关键的Pd IV中间体，该中间体是通过速率确定CF 3 CH 2 I氧化成palladacycle生成的。CF 3 CH 2 I的大体积性质影响反应性。然后从Pd IV络合物中进行还原性消除会导致形成芳基-CH 2 CF 3键。
• [EN] PYRIDYL UREAS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS<br/>[FR] URÉES DE PYRIDYL COMME ANTAGONISTES DE RÉCEPTEUR MINÉRALOCORTICOÏDE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012064631A1

  公开（公告）日：2012-05-18

  Mineralocorticoid receptor antagonists, of which formula (1) is exemplary.

  矿物皮质激素受体拮抗剂，其中公式（1）是示例。
• Dibenzylamine compound and medicinal use thereof
  申请人：Maeda Kimiya

  公开号：US20050059810A1

  公开（公告）日：2005-03-17

  A dibenzylamine compound represented by the formula (1) wherein R 1 and R 2 are each a C 1-6 alkyl group optionally substituted by halogen atoms and the like; R 3 , R 4 and R 5 are each a hydrogen atom, a halogen atom and the like, or R 3 and R 4 may form, together with carbon atoms bonded thereto, a homocyclic or heterocyclic ring optionally having substituent(s); A is —N(R 7 ) (R 8 ) and the like; ring B is an aryl group or a heterocyclic residue; R 6 is a hydrogen atom, a halogen atom, a nitro group, a C 1-6 alkyl group and the like; n is an integer of 1 to 3, a prodrug thereof and a pharmaceutically acceptable salt thereof show selective and potent CETP inhibitory activity, and therefore, they can be provided as therapeutic or prophylactic agents for hyperlipidemia or arteriosclerosis and the like.

  一种二苄胺化合物，其化学式如下： 其中，R1和R2分别是C1-6烷基基团，可选择性地被卤原子等取代；R3、R4和R5分别是氢原子、卤原子等，或者R3和R4可以与与之相结合的碳原子一起形成一个具有取代基的同环或异环环；A是-N(R7)(R8)等；环B是芳基或杂环残基；R6是氢原子、卤原子、硝基、C1-6烷基基团等；n是1到3的整数，其前体和药学上可接受的盐表现出选择性和强效的CETP抑制活性，因此，它们可以作为治疗或预防高脂血症或动脉硬化等疾病的药物。
• Palladium/Norbornene-Catalyzed <i>ortho</i> Aliphatic Acylation with Mixed Anhydride: Selectivity and Reactivity
  作者：Shibo Xu、Julong Jiang、Linlin Ding、Yao Fu、Zhenhua Gu

  DOI：10.1021/acs.orglett.7b03514

  日期：2018.1.19

  synthesis of functionalized alkyl aryl ketones is reported. Studies on the electronic and steric properties of mixed aryl anhydrides indicated that the cross-coupling favored with the electron-enriched aryl acyl group. DFT calculation on the oxidative addition of Pd(II) with 2,4,6-(Cl)3C6H2CO2C(O)Ph suggested that 2,4,6-(Cl)3C6H2C(O)–O bond cleavage was more kinetically disfavored than that of the PhC(O)–O

  报道了钯/降冰片烯催化的邻位酰化，用于有效合成官能化的烷基芳基酮。对混合的芳基酸酐的电子和空间特性的研究表明，交叉偶联有利于富电子的芳基酰基。用2,4,6-（Cl）3 C 6 H 2 CO 2 C（O）Ph氧化Pd（II）的DFT计算表明2,4,6-（Cl）3 C 6 H 2 C （O）–O键的断裂在动力学上比PhC（O）–O键的断裂更不利于11.7 kJ / mol。
• [EN] SUBSTITUTED 3, 4 - DIHYDRO - 2H - PYRIDO [1, 2 -A] PYRAZINE - 1, 6 - DIONE DERIVATIVES USEFUL FOR THE TREATMENT OF (INTER ALIA) ALZHEIMER'S DISEASE<br/>[FR] DÉRIVÉS DE 3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE SUBSTITUÉS POUVANT ÊTRE UTILISÉS POUR LE TRAITEMENT DE (ENTRE AUTRES) LA MALADIE D'ALZHEIMER
  申请人：JANSSEN PHARMACEUTICALS INC

  公开号：WO2013171712A1

  公开（公告）日：2013-11-21

  The present invention is concerned with novel substituted 3,4-dihydro-2H-pyrido[1,2- a]pyrazine-1,6-dione derivatives of Formula (I) wherein R1, R2, R3, R4, R5, Z and X have the meaning defined in the claims. The compounds according to the present invention are useful as gamma secretase modulators. The invention further relates to processes for preparing such novel compounds, pharmaceutical compositions comprising said compounds as an active ingredient as well as the use of said compounds as a medicament.

  本发明涉及新颖的Formula (I)中的取代3,4-二氢-2H-吡啶并[1,2-a]吡嗪-1,6-二酮衍生物，其中R1、R2、R3、R4、R5、Z和X的含义如权利要求中所定义。根据本发明的化合物可用作γ-分泌酶调节剂。本发明还涉及制备这种新颖化合物的方法，包括将这些化合物作为活性成分的药物组合物，以及将这些化合物用作药物的用途。