2-(2,2-二甲基丙酰氧基甲基)噻唑-4-甲酸 | 103140-12-1

• 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-(2,2-二甲基丙酰氧基甲基)噻唑-4-甲酸
• 中文别名: 3,5-二氯苯氧基乙腈；2-(3,5-二氯苯氧基)乙腈
• 英文名称: (3,5-Dichloro-phenoxy)-acetonitrile
• 英文别名: 3,5-Dichlorophenoxyacetonitrile；2-(3,5-dichlorophenoxy)acetonitrile
• CAS: 103140-12-1
• 化学式: C₈H₅Cl₂NO
• mdl: MFCD00052707
• 分子量: 202.04
• InChiKey: PNROREDTZJCOHF-UHFFFAOYSA-N

物化性质

• 熔点：
  58-60°C
• 沸点：
  314.8±27.0 °C(Predicted)
• 密度：
  1.372±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  远离热源、火花和火焰，并避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S22,S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1

SDS

Name:	2-(3 5-Dichlorophenoxy)acetonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	103140-12-1

Section 1 - Chemical Product MSDS Name:2-(3 5-Dichlorophenoxy)acetonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
103140-12-1	2-(3,5-Dichlorophenoxy)acetonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
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# 103140-12-1: 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: 58 - 60 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: C8H5Cl2NO
Molecular Weight: 202

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 103140-12-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(3,5-Dichlorophenoxy)acetonitrile - 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.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 103140-12-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 103140-12-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 103140-12-1 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：

  2-(2,2-二甲基丙酰氧基甲基)噻唑-4-甲酸 在 盐酸 、 sodium hypochlorite 、 氨 作用下， 以 四氯化碳 、 乙醇 、 环己烷 、 二甲基亚砜 为溶剂， 生成 1,3-Dichloro-5-(2-chloro-ethoxy)-benzene
  参考文献：
  名称：

  远程杂原子取代基在1,2 h迁移至二价碳中对立体化学的影响。卡宾孤对“负”超共轭的证据

  摘要：

  通过相应的二嗪胺的光解产生的芳氧基甲基氯卡宾得到α-芳氧基-β-氯烯烃。热力学上不稳定的Z产物是主要的异构体，并且随着苯环上引入更多的吸电子基团，其含量占主导地位。

  DOI：

  10.1016/s0040-4039(00)98575-7

文献信息

• TOMIOKA, HIDEO;HAYASHI, NORIHIKO;INOUE, NOBORU;IZAWA, YASUJI, TETRAHEDRON LETT., 1985, 26, N 13, 1651-1654
  作者：TOMIOKA, HIDEO、HAYASHI, NORIHIKO、INOUE, NOBORU、IZAWA, YASUJI

  DOI：——

  日期：——
• Effect of remote heteroatom substituents on stereochemistry in 1,2 h migration to divalent carbon. Evidence for “negative” hyperconjugation of carbene lone pair
  作者：Hideo Tomioka、Norihiro Hayashi、Noboru Inoue、Yasuji Izawa

  DOI：10.1016/s0040-4039(00)98575-7

  日期：1985.1

  Aryloxymethylchlorocarbene generated by photolysis of the corresponding diazirine afforded α-aryloxy-β-chloroalkene. The thermodynamically less stable Z-products are the major isomers and its content becomes dominant as more electron-withdrawing groups are introduced on phenyl ring.

  通过相应的二嗪胺的光解产生的芳氧基甲基氯卡宾得到α-芳氧基-β-氯烯烃。热力学上不稳定的Z产物是主要的异构体，并且随着苯环上引入更多的吸电子基团，其含量占主导地位。

表征谱图