3-(2-氯-6-氟苯基)-5-甲基 | 175204-41-8

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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: 3-(2-氯-6-氟苯基)-5-甲基
• 中文别名: 3-(2-氯-6-氟苯基)-5-甲基异噁唑-4-甲腈
• 英文名称: 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile
• 英文别名: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
• CAS: 175204-41-8
• 化学式: C₁₁H₆ClFN₂O
• mdl: MFCD00052551
• 分子量: 236.633
• InChiKey: ODJAAPYNVRPGAG-UHFFFAOYSA-N

物化性质

• 熔点：
  78 °C
• 沸点：
  370.3±42.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  49.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  3439

SDS

Name:	3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	175204-41-8

Section 1 - Chemical Product MSDS Name:3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175204-41-8	3-(2-Chloro-6-fluorophenyl)-5-methylis	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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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. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 175204-41-8: 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: white crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 85 - 87 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: C11H6ClFN2O
Molecular Weight: 237

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175204-41-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 175204-41-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175204-41-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175204-41-8 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：

  3-(2-氯-6-氟苯基)-5-甲基 在 N,N-二异丙基乙胺 作用下， 以 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 17.0h， 生成 3-(2-chloro-6-fluorophenyl)-5-(1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)isoxazole-4-carbonitrile
  参考文献：
  名称：

  IL17 AND IFN-GAMMA INHIBITION FOR THE TREATMENT OF AUTOIMMUNE INFLAMMATION

  摘要：

  本发明涉及通式（I）的化合物，以及其药用可接受的盐或溶剂，作为抗炎和免疫调节剂。

  公开号：

  US20120196861A1

文献信息

• IL17 and IFN-gamma inhibition for the treatment of autoimmune inflammation
  申请人：Leban Johann

  公开号：US08354436B2

  公开（公告）日：2013-01-15

  The present invention relates to compounds of the general formula (I), and the pharmaceutically acceptable salt or solvate thereof, as anti-inflammatory and immunomodulatory agents.

  本发明涉及一般式（I）化合物及其药学上可接受的盐或溶剂，作为抗炎和免疫调节剂。
• US8354436B2
  申请人：——

  公开号：US8354436B2

  公开（公告）日：2013-01-15
• US8592456B2
  申请人：——

  公开号：US8592456B2

  公开（公告）日：2013-11-26
• [EN] IL17 AND IFN-GAMMA INHIBITION FOR THE TREATMENT OF AUTOIMMUNE INFLAMMATION<br/>[FR] INHIBITION DE L'IL17 ET DE L'IFN-GAMMA DANS LE TRAITEMENT D'UNE INFLAMMATION AUTOIMMUNE
  申请人：4SC DISCOVERY GMH

  公开号：WO2012101261A1

  公开（公告）日：2012-08-02

  The present invention relates to compounds of the general formula (I), and the pharmaceutically acceptable salt or solvate thereof, as anti-inflammatory and immunomodulatory agents.
• IL17 AND IFN-GAMMA INHIBITION FOR THE TREATMENT OF AUTOIMMUNE INFLAMMATION
  申请人：LEBAN Johann

  公开号：US20120196861A1

  公开（公告）日：2012-08-02

  The present invention relates to compounds of the general formula (I), and the pharmaceutically acceptable salt or solvate thereof, as anti-inflammatory and immunomodulatory agents.

  本发明涉及通式（I）的化合物，以及其药用可接受的盐或溶剂，作为抗炎和免疫调节剂。