2,2-二氯辛醛 | 50735-74-5

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• 中文名称: 2,2-二氯辛醛
• 英文名称: 2,2-dichlorooctanal
• CAS: 50735-74-5
• 化学式: C₈H₁₄Cl₂O
• mdl: MFCD01860856
• 分子量: 197.105
• InChiKey: TUVHNFBPILFQME-UHFFFAOYSA-N

物化性质

• 沸点：
  81-83 °C (11 mmHg)
• 密度：
  1.1486 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2913000090
• 安全说明：
  S26,S37,S39
• 储存条件：
  存放于阴凉干燥处

SDS

Name:	2 2-Dichlorooctanal 85% Material Safety Data Sheet
Synonym:	None
CAS:	50735-74-5

Section 1 - Chemical Product MSDS Name:2 2-Dichlorooctanal 85% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
50735-74-5	2,2-Dichlorooctanal, 85%	85%	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.Stench.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Do not induce vomiting. 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:

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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 foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Do not get on skin or in eyes. Do not ingest or inhale.
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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 50735-74-5: 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: Liquid
Color: clear, colorless
Odor: Stench.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 81 - 83 deg C @ 11.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 190 deg C ( 374.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 190 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H14Cl2O
Molecular Weight: 197.10

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 50735-74-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,2-Dichlorooctanal, 85% - 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
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: 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# 50735-74-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 50735-74-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 50735-74-5 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：

  2,2-二氯辛醛 在 盐酸 、 2-甲基吡啶鎓氯化物 、 氯 作用下， 以 氯仿 为溶剂， 反应 24.0h， 生成 2,2-二氯辛酸
  参考文献：
  名称：

  Bellesia, Franco; De Buyck, Laurent; Ghelfi, Franco, Synlett, 2000, # 1, p. 146 - 148

  摘要：

  DOI：
• 作为产物：
  描述：

  辛醇 在 四乙基氯化铵 、 氯 作用下， 以 氯仿 为溶剂， 反应 0.83h， 以93%的产率得到2,2-二氯辛醛
  参考文献：
  名称：

  An Efficient Route to Aliphatic 2,2-Dichloroaldehydes via Chlorination of Aldehydes or Alcohols with the System Cl₂/Quaternary Ammonium Chloride

  摘要：

  通过用氯气对醛或醇进行卤化，采用四烷基铵氯化物作为可回收催化剂，成功实现了一种有效且低废物的制备脂肪族2,2-二氯醛的方法。

  DOI：

  10.1055/s-2003-41078

文献信息

• Mechanistically Guided Design of an Efficient and Enantioselective Aminocatalytic α-Chlorination of Aldehydes
  作者：George Hutchinson、Carla Alamillo-Ferrer、Jordi Burés

  DOI：10.1021/jacs.1c02997

  日期：2021.5.12

  The enantioselective aminocatalytic α-chlorination of aldehydes is a challenging reaction because of its tendency to proceed through neutral intermediates in unselective pathways. Herein we report the rational shift to a highly selective reaction pathway involving charged intermediates using hexafluoroisopropanol as solvent. This change in mechanism has enabled us to match and improve upon the yields

  醛的对映选择性氨基催化 α-氯化是一个具有挑战性的反应，因为它倾向于在非选择性途径中通过中性中间体进行。在这里，我们报告了向高选择性反应途径的合理转变，该反应途径涉及使用六氟异丙醇作为溶剂的带电中间体。这种机制的变化使我们能够匹配和改进先前方法显示的产率和对映选择性，同时使用更便宜的氨基催化剂和氯化剂，催化剂用量减少 80-95%，温度方便，反应时间更短。
• Buyck, L. De; Casaert, F.; Lepeleire, C. De, Bulletin des Societes Chimiques Belges, 1988, vol. 97, # 7, p. 525 - 534
  作者：Buyck, L. De、Casaert, F.、Lepeleire, C. De、Schamp, N.

  DOI：——

  日期：——
• Asymmetric synthesis of (s)-methyl-3-hydroxyalkanoates from ketene and 2,2-dichloroaldehydes via 4-(1,1-dichloroalkyl)-2-oxetanones
  作者：Peter E.F. Ketelaar、Emiel G.J. Staring、Hans Wynberg

  DOI：10.1016/s0040-4039(00)98780-x

  日期：1985.1
• Reaction of primary aliphatic amines in oxidation systems containing sodium peroxydisulfate
  作者：E. I. Troyanskii、V. A. Ioffe、I. V. Svitan'ko、G. I. Nikishin

  DOI：10.1007/bf00954713

  日期：1983.11
• Oxidative substitution of the amino group in primary aliphatic amines
  作者：�. I. Troyanskii、I. V. Svitan'ko、V. A. Ioffe、G. I. Nikishin

  DOI：10.1007/bf00952413

  日期：1982.9