1-甲基-1H-1,2,3-苯并噻唑-5-羧酸乙酯 | 499785-52-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 中文名称: 1-甲基-1H-1,2,3-苯并噻唑-5-羧酸乙酯
• 中文别名: 乙基1-甲基-1H-1,2,3-苯并三唑-5-羧酸
• 英文名称: ethyl 1-methyl-1H-benzo[d][1,2,3]triazole-5-carboxylate
• 英文别名: ethyl 1-methylbenzotriazole-5-carboxylate
• CAS: 499785-52-3
• 化学式: C₁₀H₁₁N₃O₂
• mdl: MFCD04110946
• 分子量: 205.216
• InChiKey: GMCVREKRSCYEPQ-UHFFFAOYSA-N

物化性质

• 熔点：
  105 °C
• 沸点：
  357.0±15.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  57
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	Ethyl 1-methyl-1h-1 2 3-benzotriazole-5-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	499785-52-3

Section 1 - Chemical Product MSDS Name:Ethyl 1-methyl-1h-1 2 3-benzotriazole-5-carboxylate 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
499785-52-3	Ethyl 1-methyl-1H-1,2,3-benzotriazole-	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

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.
Notes to Physician:
Treat symptomatically and supportively.

---

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.

---

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.

---

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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 499785-52-3: 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.

---

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: 98 - 101 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: C10H11N3O2
Molecular Weight: 205.22

---

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.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 499785-52-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 1-methyl-1H-1,2,3-benzotriazole-5-carboxylate - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 499785-52-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 499785-52-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 499785-52-3 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为产物：
  描述：

  4-甲氨基-3-硝基苯甲酸 在 草酰氯 、 硫酸 、 palladium 10% on activated carbon 、 氢气 、 溶剂黄146 、 三乙胺 、 sodium hydroxide 、 sodium nitrite 作用下， 以 二氯甲烷 、 水 、 溶剂黄146 、 乙酸乙酯 为溶剂， 反应 37.0h， 生成 1-甲基-1H-1,2,3-苯并噻唑-5-羧酸乙酯
  参考文献：
  名称：

  新型植物活化剂支架的发现：从水杨酸到苯并三唑

  摘要：

  摘要从水杨酸（SA）和相关的商业化植物活化剂开始，基于分子三维形状和药效团相似度比较（SHAFTS），预测了一种新的铅化合物苯并三唑，并设计和合成了一系列苯并三唑衍生物。生物测定表明，苯并三唑在体内对多种疾病（包括真菌和卵菌）具有高活性，但在体外则无活性。并且在1'-位和5'-位引入适当的基团对于该活性是有利的。因此，它们具有被开发为新型植物激活剂的潜力。

  DOI：

  10.1016/j.cclet.2017.02.004

文献信息

• The discovery of new scaffold of plant activators: From salicylic acid to benzotriazole
  作者：Kang Chang、Jian-Qin Chen、Yan-Xia Shi、Mei-Jian Sun、Peng-Fei Li、Zhen-Jiang Zhao、Wei-Ping Zhu、Hong-Lin Li、Yu-Fang Xu、Bao-Ju Li、Xu-Hong Qian

  DOI：10.1016/j.cclet.2017.02.004

  日期：2017.4

  Abstract Started from salicylic acid (SA) and related commercialized plant activators, based on molecular three-dimensional shape and pharmacophore similarity comparison (SHAFTS), a new lead compound benzotriazole was predicted and a series of benzotriazole derivatives were designed and synthesized. The bioassay showed that benzotriazole had high activity against a broad spectrum of diseases including

  摘要从水杨酸（SA）和相关的商业化植物活化剂开始，基于分子三维形状和药效团相似度比较（SHAFTS），预测了一种新的铅化合物苯并三唑，并设计和合成了一系列苯并三唑衍生物。生物测定表明，苯并三唑在体内对多种疾病（包括真菌和卵菌）具有高活性，但在体外则无活性。并且在1'-位和5'-位引入适当的基团对于该活性是有利的。因此，它们具有被开发为新型植物激活剂的潜力。