5-氯-2,3-二氟-4-碘吡啶 | 406676-26-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 5-氯-2,3-二氟-4-碘吡啶
• 英文名称: 5-chloro-2,3-difluoro-4-iodopyridine
• 英文别名: 5-chloro-2,3-bisfluoro-4-iodopyridine
• CAS: 406676-26-4
• 化学式: C₅HClF₂IN
• 分子量: 275.424
• InChiKey: QFPCIZUUCBFPQA-UHFFFAOYSA-N

物化性质

• 熔点：
  103-109 °C
• 沸点：
  234.8±35.0 °C(Predicted)
• 密度：
  2.201±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H302,H315,H319,H335
• 危险性防范说明：
  P261,P305 + P351 + P338

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 5-Chloro-2,3-difluoro-4-iodopyridine
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 406676-26-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xn Harmful R22, R36/37/38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C5HClF2IN
Molecular Weight : 275,42 g/mol
CAS-No. : 406676-26-4
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
5-CHLORO-2,3-DIFLUORO-4-IODOPYRIDINE
Acute Tox. 4; Skin Irrit. 2; Eye -
Irrit. 2; STOT SE 3; H302,
H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
5-CHLORO-2,3-DIFLUORO-4-IODOPYRIDINE
Xn, R22 - R36/37/38 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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, nitrogen oxides (NOx), Hydrogen chloride gas, 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
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
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.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 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
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing 103 - 109 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point not applicable
h) Evapouration 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: 2,998
octanol/water
p) Auto-ignition 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
Stable under recommended storage conditions.
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
In the event of fire: see section 5

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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 sensitisation
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
May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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. 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: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氯-2,3-二氟-4-碘吡啶 在 2,2,6,6-tetramethylpiperidinyl-lithium 、 水 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以46%的产率得到5-氯-2,3-二氟-6-碘吡啶
  参考文献：
  名称：

  区域化学灵活性：2,3,5-三卤吡啶在 4 位或 6 位的选择性官能化

  摘要：

  使用 2,3,5-三氯吡啶、3,5-二氯-2-氟吡啶和 5-氯-2,3-二氟吡啶作为底物进行去质子化研究。与二异丙基氨基锂 (LDA) 反应后，去质子化仅发生在 4 位。随后的羧化和碘化产生酸和 4-碘吡啶。后者的曝光。对锂 2,2,6,6-四甲基哌啶 (LITMP) 造成去质子化并立即导致碘迁移。中间体用干冰捕获以提供羧酸。中和后得到6-碘吡啶。这些化合物。当用异丙基氯化镁处理时，很容易将重卤素换成金属。通过这种方式，可以在 6 位选择性地引入官能团。常规使用二氧化碳作为模型亲电试剂，形成了三卤代吡啶羧酸，目前尚不清楚，这将为药物研究提供有价值的新构建块。此外，2-位卤素的选择性亲核置换可以产生各种各样的新结构。[在 SciFinder (R) 上]

  DOI：

  10.1002/1099-0690(200112)2001:23<4533::aid-ejoc4533>3.0.co;2-1
• 作为产物：
  描述：

  2,3-二氟-5-氯吡啶 在 碘 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以75%的产率得到5-氯-2,3-二氟-4-碘吡啶
  参考文献：
  名称：

  区域化学灵活性：2,3,5-三卤吡啶在 4 位或 6 位的选择性官能化

  摘要：

  使用 2,3,5-三氯吡啶、3,5-二氯-2-氟吡啶和 5-氯-2,3-二氟吡啶作为底物进行去质子化研究。与二异丙基氨基锂 (LDA) 反应后，去质子化仅发生在 4 位。随后的羧化和碘化产生酸和 4-碘吡啶。后者的曝光。对锂 2,2,6,6-四甲基哌啶 (LITMP) 造成去质子化并立即导致碘迁移。中间体用干冰捕获以提供羧酸。中和后得到6-碘吡啶。这些化合物。当用异丙基氯化镁处理时，很容易将重卤素换成金属。通过这种方式，可以在 6 位选择性地引入官能团。常规使用二氧化碳作为模型亲电试剂，形成了三卤代吡啶羧酸，目前尚不清楚，这将为药物研究提供有价值的新构建块。此外，2-位卤素的选择性亲核置换可以产生各种各样的新结构。[在 SciFinder (R) 上]

  DOI：

  10.1002/1099-0690(200112)2001:23<4533::aid-ejoc4533>3.0.co;2-1

文献信息

• ERK INHIBITOR AND USE THEREOF
  申请人：Betta Pharmaceuticals Co., Ltd

  公开号：EP3805217A1

  公开（公告）日：2021-04-14

  Disclosed are a compound (as shown in formula I) as an extracellular signal-regulated kinase (ERK) inhibitor, a pharmaceutical composition thereof, a preparation method therefor, and use thereof in treating ERK-mediated diseases. Said compound plays a role by regulating a plurality of processes such as cell proliferation, apoptosis, migration and angiogenesis.

  公开了一种作为细胞外信号调节激酶（ERK）抑制剂的化合物（如式 I 所示）、其药物组合物、其制备方法以及其在治疗 ERK 介导的疾病中的用途。所述化合物通过调节细胞增殖、凋亡、迁移和血管生成等多个过程发挥作用。
• COMPOUND, LUMINESCENT MATERIAL, DELAYED FLUORESCENT MATERIAL, AND ORGANIC OPTICAL DEVICE
  申请人：Kyulux, Inc.

  公开号：EP4101850A1

  公开（公告）日：2022-12-14

  The compound represented by the following formula is useful as a light-emitting material. R1 or R2 is Het-LA-∗ or CN-LA-∗; one to three of R1 to R5 are diarylamino groups; the rest are a hydrogen atom or an aryl group; Het is a heteroaryl group; and LA is a single bond or an arylene group.

  下式所代表的化合物可用作发光材料。R1 或 R2 是 Het-LA-∗ 或 CN-LA-∗；R1 至 R5 中的一至三个是二芳基氨基；其余是氢原子或芳基；Het 是杂芳基；LA 是单键或芳基。
• ERK inhibitor and use thereof
  申请人：Betta Pharmaceuticals Co., LTD

  公开号：US11466013B2

  公开（公告）日：2022-10-11

  Disclosed are a compound (as shown in formula I) as an extracellular signal-regulated kinase (ERK) inhibitor, a pharmaceutical composition thereof, a preparation method therefor, and use thereof in treating ERK-mediated diseases. Said compound plays a role by regulating a plurality of processes such as cell proliferation, apoptosis, migration and angiogenesis.

  公开了一种作为细胞外信号调节激酶（ERK）抑制剂的化合物（如式 I 所示）、其药物组合物、其制备方法以及其在治疗 ERK 介导的疾病中的用途。所述化合物通过调节细胞增殖、凋亡、迁移和血管生成等多个过程发挥作用。
• [EN] ERK INHIBITOR AND USE THEREOF<br/>[FR] INHIBITEUR D'ERK ET SON UTILISATION<br/>[ZH] ERK抑制剂及其应用
  申请人：BETTA PHARMACEUTICALS CO LTD

  公开号：WO2019233456A1

  公开（公告）日：2019-12-12

  本发明涉及一种作为胞外信号调节激酶(ERK)抑制剂的化合物(如式（I）所示)及其药物组合物、制备方法，以及其在治疗ERK介导的疾病中的用途。本发明的化合物通过参与调节细胞增殖、凋亡、迁移、新生血管生成等多个过程而发挥作用。
• EP3805217
  申请人：——

  公开号：——

  公开（公告）日：——