5-甲基-1-[3-(三氟甲基)苯基]-1H-1,2,3-三唑-4-甲酸 | 499771-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲基-1-[3-(三氟甲基)苯基]-1H-1,2,3-三唑-4-甲酸
• 英文名称: WECC-0131788
• 英文别名: 5-methyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid；5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid；5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
• CAS: 499771-21-0
• 化学式: C₁₁H₈F₃N₃O₂
• mdl: MFCD00052208
• 分子量: 271.199
• InChiKey: IRJLZHQBWAUKGA-UHFFFAOYSA-N

物化性质

• 熔点：
  155 °C
• 沸点：
  426.1±55.0 °C(Predicted)
• 密度：
  1.50±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.181
• 拓扑面积：
  68
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090

SDS

Name:	5-Methyl-1-[3-(trifluoromethyl)phenyl]-1H-1 2 3-triazole-4-carboxylic Material Safety Data Sheet
Synonym:
CAS:	499771-21-0

Section 1 - Chemical Product MSDS Name:5-Methyl-1-[3-(trifluoromethyl)phenyl]-1H-1 2 3-triazole-4-carboxylic Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
499771-21-0	5-Methyl-1-[3-(trifluoromethyl)phenyl]	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
Treat symptomatically and supportively.

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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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 499771-21-0: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 152 - 155 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: C11H8F3N3O2
Molecular Weight: 271.2

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
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# 499771-21-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 499771-21-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 499771-21-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 499771-21-0 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-甲基-1-[3-(三氟甲基)苯基]-1H-1,2,3-三唑-4-甲酸 、 邻甲苯胺 在 三氯乙腈 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 0.25h， 生成 5-methyl-N-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
  参考文献：
  名称：

  [EN] NOVEL THERAPEUTIC COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS THÉRAPEUTIQUES

  摘要：

  公开号：

  WO2009011850A3

文献信息

• [EN] NOVEL OXABOROLE ANALOGS AND USES THEREOF<br/>[FR] NOUVEAUX ANALOGUES D'OXABOROLE ET UTILISATIONS DE CES DERNIERS
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2018160845A1

  公开（公告）日：2018-09-07

  This application describes compounds, compositions, and methods which are useful in treating, preventing, inhibiting, ameliorating, or eradicating the pathology and/or symptomology of a disease caused by a parasite.

  这个应用描述了一些化合物、组合物和方法，这些化合物、组合物和方法可用于治疗、预防、抑制、改善或根除由寄生虫引起的疾病的病理学和/或症状学。
• Novel therapeutic compounds
  申请人：Breinlinger Eric C.

  公开号：US20090069288A1

  公开（公告）日：2009-03-12

  Disclosed herein are novel compounds of Formula (I), wherein the variables are defined as herein. The compounds of Formula (I) are useful as kinase inhibitors and as such would be useful in treating certain conditions and diseases, especially inflammatory conditions and diseases as well as proliferative disorders such as cancer.

  本文公开了公式（I）的新化合物，其中变量如本文所定义。公式（I）的化合物可用作激酶抑制剂，因此可用于治疗某些疾病和病症，特别是炎症性疾病和疾病以及增生性疾病，如癌症。
• Oxaborole analogs and uses thereof
  申请人：Anacor Pharmaceuticals, Inc.

  公开号：US10961261B2

  公开（公告）日：2021-03-30

  This application describes compounds, compositions, and methods which are useful in treating, preventing, inhibiting, ameliorating, or eradicating the pathology and/or symptomology of a disease caused by a parasite.

  本申请描述了有助于治疗、预防、抑制、改善或根除寄生虫引起的疾病的病理和/或症状的化合物、组合物和方法。
• NOVEL OXABOROLE ANALOGS AND USES THEREOF
  申请人：Anacor Pharmaceuticals, Inc.

  公开号：EP3609504A1

  公开（公告）日：2020-02-19
• [EN] NEW COMPOUNDS 807<br/>[FR] NOUVEAUX COMPOSÉS 807
  申请人：ASTRAZENECA AB

  公开号：WO2008130321A2

  公开（公告）日：2008-10-30

  [EN] The present invention relates to new compounds. The present invention relates to new compounds, to pharmaceutical composition containing said compounds and to the use of said compounds in therapy. The present invention further relates to processes for the preparation of said compounds and to new intermediates useful in the preparation thereof.
  [FR] La présente invention concerne de nouveaux composés, une composition pharmaceutique contenant lesdits composés et l'utilisation de ces derniers en thérapie. Cette invention porte également sur des procédés de préparation desdits composés et sur de nouveaux intermédiaires utilisés dans la préparation de ces derniers.