2-氟-6-碘苯甲醛 | 146137-72-6

• 物质功能分类: 有机原料 - 醛类化合物
• 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-氟-6-碘苯甲醛
• 中文别名: 6-氟-2-碘苯甲醛
• 英文名称: 6-fluoro-2-iodobenzaldehyde
• 英文别名: 2-fluoro-6-iodobenzaldehyde
• CAS: 146137-72-6
• 化学式: C₇H₄FIO
• 分子量: 250.011
• InChiKey: DUCCBZWPROUBNU-UHFFFAOYSA-N

物化性质

• 熔点：
  36-40 °C
• 沸点：
  257.7±25.0 °C(Predicted)
• 密度：
  1.962±0.06 g/cm3(Predicted)
• 闪点：
  110 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  10
• 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：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi,T
• 危险类别码：
  R25
• 危险品运输编号：
  UN 2811 6.1/PG 3
• WGK Germany：
  3
• 海关编码：
  2913000090
• 安全说明：
  S45
• 危险标志：
  GHS06
• 危险性描述：
  H301
• 危险性防范说明：
  P301 + P310
• 包装等级：
  III
• 危险类别：
  6.1
• 储存条件：
  存储条件：2-8°C，避光，惰性气体保护。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 2-Fluoro-6-iodobenzaldehyde
CAS-No. : 146137-72-6

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Toxic if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
Toxic if swallowed.
Precautionary statement(s)
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R25 Toxic if swallowed.
S-phrase(s)
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C7H4FIO
Molecular Weight : 250,01 g/mol
Component Concentration
2-Fluoro-6-iodobenzaldehyde
CAS-No. 146137-72-6 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen fluoride, Hydrogen iodide
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate
ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: powder
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 36 - 40 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point > 110 °C
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,548
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion Toxic if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (2-Fluoro-6-iodobenzaldehyde)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (2-Fluoro-6-iodobenzaldehyde)
IATA: Toxic solid, organic, n.o.s. (2-Fluoro-6-iodobenzaldehyde)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氟-6-碘苯甲醛 在 4-二甲氨基吡啶 、 四氧化锇 、 四(三苯基膦)钯 、 四氯化硅 、 甲基磺酰胺 、 叠氮磷酸二苯酯 、 C₂₁H₂₇AuNP⁽¹⁺⁾*F₆Sb^(1-) 、 三氟化硼乙醚 、 potassium tert-butylate 、 四丁基氟化铵 、 水 、 potassium carbonate 、 caesium carbonate 、 silver nitrate 、 copper(II) sulfate 、 溶剂黄146 、 苯硫酚 、 sodium ascorbate 、 氢化奎宁 1,4-(2,3-二氮杂萘)二醚 、 三乙胺 、 三苯基膦 、 三氟乙酸 、 tin(ll) chloride 、 lithium hexamethyldisilazane 、 potassium hexacyanoferrate(III) 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 、 丙酮 、 甲苯 、 叔丁醇 为溶剂， 反应 128.42h， 生成 methyl (5R,8S,10R,11R,11aS)-5-(hydroxymethyl)-4-methoxy-13-methyl-7-oxo-5,7,8,9,10,11,11a,12-octahydro-8,11-epiminoazepino[1,2-b]isoquinoline-10-carboxylate
  参考文献：
  名称：

  （ - ） - 全合成Quinocarcin由金（I）催化区域选择性氢胺化

  摘要：

  在控制：的新颖性和对映选择性全合成（ - ） - quinocarcin包括2,5-的高度立体选择性制备顺式-吡咯烷通过分子内胺化，选择性衬底控制的6-内-挖分子内加氢胺化炔与阳离子金余催化剂和路易斯酸介导的开环/卤化序列。

  DOI：

  10.1002/anie.201205106
• 作为产物：
  描述：

  2-氟-6-碘苯甲酸 在 sodium tetrahydroborate 、 三氟化硼乙醚 、 silica gel 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 2-氟-6-碘苯甲醛
  参考文献：
  名称：

  F –诱发亲核加成[3 + 2]环形：直接获得CF 3取代的茚满

  摘要：

  为合成1-（三氟甲基）-1 H-茚开发了（2,2-二氟乙烯基）-2-碘芳烃和内部炔烃的有效[3 + 2]环化反应。该策略的成功取决于一个平衡的过程，该过程可以在同一分子中生成两个瞬态反应物种，特别是三氟乙基银和烯基钯中间体，以及平稳的过渡金属化步骤，该步骤将这两种不同的金属中间体巧妙地结合在一起。

  DOI：

  10.1021/acs.orglett.8b02128

文献信息

• Regioselective α-Deuteration of Michael Acceptors Mediated by Isopropylamine in D₂O/AcOD
  作者：Vinod G. Landge、Kendra K. Shrestha、Aaron J. Grant、Michael C. Young

  DOI：10.1021/acs.orglett.0c03839

  日期：2020.12.18

  hydrogen/deuterium exchange is an important method to access deuterated compounds for chemical and biological studies. Herein is reported the first method for the regioselective α-deuteration of enals and enones. The transformation features D2O and AcOD as deuterium sources and amines as organocatalysts. The deuteration strategy is scalable and works on enals with a variety of substituted arene or heterocycle

  特定地点的氢/氘交换是获取用于化学和生物研究的氘化化合物的重要方法。本文报道了第一种对 enals 和 enones 进行区域选择性 α-氘化的方法。转化的特点是 D 2 O 和 AcOD 作为氘源，胺作为有机催化剂。氘化策略是可扩展的，适用于具有各种取代芳烃或杂环基序以及烯酮的 enal。该方法已应用于氘代药物前体的合成。
• Synthesis of Indolines via a Domino Cu-Catalyzed Amidation/Cyclization Reaction
  作者：Ana Minatti、Stephen L. Buchwald

  DOI：10.1021/ol8008792

  日期：2008.7.3

  A highly efficient one-pot procedure for the synthesis of indolines and their homologues based on a domino Cu-catalyzed amidation/nucleophilic substitution reaction has been developed. Substituted 2-iodophenethyl mesylates and related compounds afforded the corresponding products in excellent yields. No erosion of optical purity was observed when transforming enantiomerically pure mesylates under the

  已经开发了一种基于多米诺铜催化的酰胺化/亲核取代反应合成二氢吲哚及其同系物的高效一锅法。取代的 2-碘苯乙基甲磺酸酯和相关化合物以优异的产率提供了相应的产品。在反应条件下转化对映体纯的甲磺酸盐时，没有观察到光学纯度的降低。
• Synthesis of <i>o</i>-(Dimethylamino)aryl Ketones, Acridones, Acridinium Salts, and 1<i>H</i>-Indazoles by the Reaction of Hydrazones and Arynes
  作者：Anton V. Dubrovskiy、Richard C. Larock

  DOI：10.1021/jo302378w

  日期：2012.12.21

  A novel, efficient route to biologically and pharmaceutically important o-(dimethylamino)aryl ketones, acridones, acridinium salts, and 1H-indazoles has been developed starting from readily available hydrazones of aldehydes and o-(trimethylsilyl)aryl triflates. The reaction proceeds through arynes under mild conditions, tolerates a wide range of functional groups, and provides the final products in

  已经从容易获得的醛腙和邻（三甲基甲硅烷基）芳基三氟甲磺酸酯开始，开发了一种新的、有效的生物和药学上重要的邻（二甲基氨基）芳基酮、吖啶酮、吖啶盐和 1 H-吲唑的途径。该反应在温和条件下通过芳烃进行，可耐受范围广泛的官能团，并以良好至极好的收率提供最终产物。
• Ortho substituted benzaldehydes, preparation thereof and use thereof
  申请人：Clariant GmbH

  公开号：US20010050352A1

  公开（公告）日：2001-12-13

  Compounds of the formula (I) 1 in which X 1 =H or F, X 2 =H or F, and Y=Cl, Br or I, are prepared by reacting, in a solvent or solvent mixture at a temperature below −60° C., a halobenzene of the formula (II) with an organic lithium compound and then with a formyl equivalent of the formula (III) 2 and may be used as starting materials for preparing agrochemicals, electronic materials and pharmaceuticals.

  公式(I)的化合物 1 其中X 1 ＝H或F，X 2 ＝H或F，Y＝Cl，Br或I，是通过在低于-60°C的温度下，在溶剂或溶剂混合物中，将公式(II)的卤代苯与有机锂化合物反应，然后与公式(III)的甲酰基等效物反应而制备的 2 ，可以用作制备农用化学品、电子材料和药品的起始材料。
• Compounds and method for inhibiting MRP1
  申请人：Eli Lilly and Company

  公开号：US06670373B1

  公开（公告）日：2003-12-30

  The present invention relates to a compound of formula (I), which is useful for inhibiting resistant neoplasms where the resistance is conferred in part or in total by MRP1.

  本发明涉及一种公式（I）的化合物，该化合物用于抑制由MRP1部分或全部赋予的耐药性肿瘤。