2,2,2-三氯-1-乙氧基乙醇 | 515-83-3

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代醇
• 中文名称: 2,2,2-三氯-1-乙氧基乙醇
• 中文别名: 二乙醇縮氯醛；三氯-1-乙氧基乙醇
• 英文名称: chloral ethyl hemiacetal
• 英文别名: trichloroacetaldehyde ethyl hemiacetal；2,2,2-Trichloro-1-ethoxyethanol
• CAS: 515-83-3
• 化学式: C₄H₇Cl₃O₂
• mdl: MFCD00013668
• 分子量: 193.457
• InChiKey: DLHWKJDYXPNWAI-UHFFFAOYSA-N

物化性质

• 熔点：
  47 °C
• 沸点：
  116 °C
• 密度：
  1,143 g/cm3
• 闪点：
  116°C
• 稳定性/保质期：
  按规格使用和贮存，不会发生分解。避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• TSCA：
  Yes
• 危险品标志：
  Xn
• 危险类别码：
  R22
• RTECS号：
  KM4725000
• 海关编码：
  2911000000
• 安全说明：
  S23,S28A,S36/37,S45
• 储存条件：
  储存于阴凉、干燥、通风良好的库房中。远离火种和热源，并防止阳光直射。包装需密封保存。与酸类及食用化学品分开存放，切忌混储。存储区应备有合适的材料以处理泄漏物。

SDS

Name:	2 2 2-Trichloro-1-ethoxyethanol Material Safety Data Sheet
Synonym:	Chloral alcoholate; Chloral ethyl hemiacetal; Chloral Ethylalcoholate; Trichloroacetaldehyde Monoethylacetal
CAS:	515-83-3

Section 1 - Chemical Product MSDS Name:2 2 2-Trichloro-1-ethoxyethanol Material Safety Data Sheet
Synonym:Chloral alcoholate; Chloral ethyl hemiacetal; Chloral Ethylalcoholate; Trichloroacetaldehyde Monoethylacetal

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
515-83-3	2,2,2-Trichloro-1-ethoxyethanol	100.0	208-211-1

Hazard Symbols: XN
Risk Phrases: 22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation.
Chronic:
No information found.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid.
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:
Antidote: None reported.

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 515-83-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Crystals
Color: Not available.
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 116 deg C
Freezing/Melting Point: 47.5 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: Slightly soluble.
Specific Gravity/Density:
Molecular Formula: C4H7Cl3O2
Molecular Weight: 193.46

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases, chloride fumes.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 515-83-3: KM4725000 LD50/LC50:
CAS# 515-83-3: Oral, rat: LD50 = 880 mg/kg.
Carcinogenicity:
2,2,2-Trichloro-1-ethoxyethanol - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 515-83-3: No information available.
Canada
CAS# 515-83-3 is listed on Canada's NDSL List.
CAS# 515-83-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 515-83-3 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

化学性质：

• 固体结晶状。熔点为47.5℃，沸点116℃，相对密度1.143。能溶于水和乙醇，并带有刺激性气味。

用途： 主要用于医药和农药的中间体生产，可参与合霉素、敌百虫、敌敌畏及DDT的合成过程，同时也可用作氟塑料的原料。

生产方法： 通过将乙醇与氯气反应制得。

反应信息

• 作为反应物：
  描述：

  2,2,2-三氯-1-乙氧基乙醇 在 乙醚 、 五氯化磷 作用下， 生成 1,2,2,2-四氯乙基乙基醚
  参考文献：
  名称：

  Neher; Foster, Journal of the American Chemical Society, 1909, vol. 31, p. 414

  摘要：

  DOI：
• 作为产物：
  描述：

  乙醚 在 nickel dichloride 作用下， 生成 2,2,2-三氯-1-乙氧基乙醇
  参考文献：
  名称：

  Akashi, 1933, vol. 6, p. 22

  摘要：

  DOI：
• 作为试剂：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 2,2,2-三氯-1-乙氧基乙醇 、 sodium ethanolate 作用下， 生成 1,3-bis-(1,3-diethyl-5-ethylcarbamoyl-benzimidazol-2-yl)-trimethinium ; iodide
  参考文献：
  名称：

  Benzimidazolocarbocyanine dyes

  摘要：

  公开号：

  US02778823A1

文献信息

• [EN] ANTIVIRAL COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS ANTIVIRAUX ET LEURS UTILISATIONS
  申请人：ABBOTT LAB

  公开号：WO2010111437A1

  公开（公告）日：2010-09-30

  This invention relates to: (a) compounds and salts thereof that, inter alia, inhibit HCV; (b) intermediates useful for the preparation of such compounds and salts; (c) compositions comprising such compounds and salts; (d) methods for preparing such intermediates, compounds, salts, and compositions; (e) methods of use of such compounds, salts, and compositions; and (f) kits comprising such compounds, salts, and compositions.

  这项发明涉及：(a) 抑制HCV等化合物及其盐；(b) 用于制备这种化合物和盐的中间体；(c) 包括这种化合物和盐的组合物；(d) 制备这种中间体、化合物、盐和组合物的方法；(e) 使用这种化合物、盐和组合物的方法；以及(f) 包括这种化合物、盐和组合物的试剂盒。
• [EN] QUINOLONE DERIVATIVES AS ANTIBACTERIALS<br/>[FR] DÉRIVÉS DE QUINOLONE COMME ANTIBACTÉRIENS
  申请人：NOVARTIS AG

  公开号：WO2016020836A1

  公开（公告）日：2016-02-11

  This invention is in the field of medicinal chemistry and relates to compounds, and pharmaceutical compositions thereof, that inhibit bacterial gyrase. The compounds are useful as inhibitors of bacterial gyrase activity and bacterial infections, and have the structure of Formula (I) as further described herein. The invention further provides pharmaceutical compositions comprising a compound of Formula (I) and methods of using the compounds and compositions to treat bacterial infections.

  这项发明属于药物化学领域，涉及抑制细菌旋转酶的化合物及其制药组合物，这些化合物可用作抑制细菌旋转酶活性和细菌感染的药物，并具有如下所述的Formula (I)的结构。该发明还提供了包含Formula (I)化合物的药物组合物，以及使用这些化合物和组合物治疗细菌感染的方法。
• [EN] TRPV4 ANTAGONISTS<br/>[FR] ANTAGONISTES DE TRPV4
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011119701A1

  公开（公告）日：2011-09-29

  The present invention relates to quinoline analogs, pharmaceutical compositions containing them and their use as TRPV4 antagonists.

  本发明涉及喹啉类似物、含有它们的药物组合物以及它们作为TRPV4拮抗剂的用途。
• Über Trichlor- und Dichlor-äthylcarbonate
  作者：H. Böhme、J. Budde

  DOI：10.1002/ardp.19723050812

  日期：——

  Aus Chloralhydrat und Chlorameisensäureestern entstehen in Gegenwart tert. Basen unter Abspaltung von Kohlendioxid Alkyl‐[2,2,2‐trichlor‐1‐alkoxy‐äthyl]‐carbonate 3. Mit Dichloracetaldehyd‐halbacetalen oder Chloral‐halbmercaptalen reagieren Chlorameisensäureester in Gegenwart tert. Basen zu Alkyl‐[2,2‐dichlor‐alkoxy‐äthyl]‐carbonaten wie 4 bzw. Alkyl‐[2,2,2‐trichlor‐1‐alkyl‐mercapto‐äthyl]‐carbonaten

  由水合氯醛和氯甲酸酯在叔存在下生成。分解出二氧化碳烷基-[2,2,2-三氯-1-烷氧基-乙基]-碳酸酯的碱 3. 氯甲酸酯与二氯乙醛-半缩醛或氯醛-半-巯基在叔存在下反应。碱到烷基 [2,2-二氯-烷氧基-乙基]-碳酸酯如 4 或烷基-[2,2,2-三氯-1-烷基-巯基-乙基]-碳酸酯如 5。
• [EN] AMIDES AS PIM INHIBITORS<br/>[FR] AMIDES CONVENANT COMME INHIBITEURS DES PIM
  申请人：AMGEN INC

  公开号：WO2013130660A1

  公开（公告）日：2013-09-06

  The invention relates to amide-containing compounds of formula (1), and salts thereof. In some embodiments, the invention relates to inhibitors or modulators of Pim-1 and/or Pim-2, and/or Pim-3 protein kinase activity or enzyme function. In still further embodiments, the invention relates to pharmaceutical compositions comprising compounds disclosed herein, and their use in the prevention and treatment of Pim kinase related conditions and diseases, preferably cancer.

  本发明涉及式(1)的含酰胺化合物及其盐。在一些实施例中，本发明涉及Pim-1和/或Pim-2和/或Pim-3蛋白激酶活性或酶功能的抑制剂或调节剂。在更进一步的实施例中，本发明涉及包含本文披露的化合物的药物组合物，及其用于预防治疗Pim激酶相关状况和疾病，尤其是癌症的应用。

表征谱图