2-氯乙酸环己酯 | 6975-91-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-氯乙酸环己酯
• 英文名称: cyclohexyl 2-chloroacetate
• 英文别名: cyclohexyl chloroacetate；Chloressigsaeurecyclohexylester
• CAS: 6975-91-3
• 化学式: C₈H₁₃ClO₂
• mdl: MFCD00084989
• 分子量: 176.643
• InChiKey: IBFHBLOKQVCABG-UHFFFAOYSA-N

物化性质

• 沸点：
  102 °C
• 密度：
  1.1221 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  C
• 危险类别码：
  R36/37/38
• 海关编码：
  2915400090
• 安全说明：
  S26,S36/37/39
• 储存条件：
  温度控制在2-8°C，采用惰性气体氛围。

SDS

Name:	Cyclohexyl 2-chloroacetate 97% Material Safety Data Sheet
Synonym:
CAS:	6975-91-3

Section 1 - Chemical Product MSDS Name:Cyclohexyl 2-chloroacetate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6975-91-3	Cyclohexyl 2-chloroacetate	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 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.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 6975-91-3: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 102 - 105 deg C @15mmHg
Freezing/Melting Point: Not available.
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: C8H13ClO2
Molecular Weight: 177

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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, amines, bases.
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# 6975-91-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Cyclohexyl 2-chloroacetate - 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: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
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.
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# 6975-91-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6975-91-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6975-91-3 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-氯乙酸环己酯 在 hafnium(IV) trifluoromethanesulfonate 、 palladium 10% on activated carbon 、 氢气 作用下， 以 neat (no solvent) 为溶剂， 125.0 ℃ 、100.0 kPa 条件下， 反应 1.0h， 生成 氯乙酸
  参考文献：
  名称：

  热力学杠杆串联催化酯RC（O）O-R'键氢解。范围和机制

  摘要：

  快速和选择性的脂肪族酯RC（O）O-R'键的形式氢解是通过串联的均三氟甲磺酸金属盐+负载的钯催化体系实现的。三氟甲磺酸酯催化温和的放热，限制周转的O–R'裂解过程，而中间烯烃的放热加氢进一步推动了整个反应的完成。

  DOI：

  10.1021/acscatal.5b00950
• 作为产物：
  描述：

  氯乙酸 、 环己醇 生成 2-氯乙酸环己酯
  参考文献：
  名称：

  无溶剂相转移催化条件下微波辅助制备苯并[b]呋喃

  摘要：

  在四丁基溴化铵（TBAB）存在下，水杨醛及其衍生物与氯乙酸的各种酯的缩合导致在微波辐射下通过无溶剂相转移催化（PTC）反应合成苯并[b]呋喃。

  DOI：

  10.1016/s0040-4020(00)00818-8

文献信息

• NOVEL PYRAZINE AMIDE COMPOUNDS
  申请人：WIEDENMAYER Dieter

  公开号：US20150045326A1

  公开（公告）日：2015-02-12

  The present invention relates to compounds of formula 1 or pharmaceutically acceptable salt thereof, wherein R 1 , R 2 , R 3 , R 5 , R 4 , R 5 , R 6 and X − have the meanings as indicated in the specification, to their use as a medicament, to their use in the treatment of a disease selected from among respiratory diseases or complaints and allergic diseases of the airways, to pharmaceutical composition comprising at least one of said compound or a pharmaceutically acceptable salt thereof, as well as to medicament combinations containing one or more of said compounds or a pharmaceutically acceptable salt thereof.

  本发明涉及式1的化合物或其药用盐，其中R1、R2、R3、R4、R5、R6和X-的含义如规范中所示，以及它们作为药物的用途，用于治疗呼吸道疾病或疾病和过敏性呼吸道疾病中选择的疾病，包括至少一种所述化合物或其药用盐的药物组合的制药组合。
• [EN] NOVEL PYRAZINE AMIDE COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS PYRAZINE-AMIDES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2015018754A1

  公开（公告）日：2015-02-12

  The present invention relates to compounds of formula 1 or pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R5, R6 and X- have one of the meanings as indicated in the specification, to their use as a medicament, to their use in the treatment of a disease selected from among respiratory diseases or complaints and allergic diseases of the airways, to pharmaceutical composition comprising at least one of said compound or a pharmaceutically acceptable salt thereof, as well as to medicament combinations containing one or more of said compounds or a pharmaceutically acceptable salt thereof.

  本发明涉及式1的化合物或其药用盐，其中R1、R2、R3、R5、R6和X-具有规范中指示的含义之一，其用作药物，用于治疗呼吸道疾病或疾病和过敏性疾病，包括至少一种所述化合物或其药用盐的药物组合的制药组合。
• PROCESS FOR PREPARING DIALKYL THIODIGLYCOLATES
  申请人：Rodefeld Lars

  公开号：US20090163736A1

  公开（公告）日：2009-06-25

  A process is described for preparing alkyl thiodiglycolates of the general formula (I) R—OOC—CH2-S—CH2-COO—R   (I) where R is a radical of branched or unbranched C 1 to C 10 -alkyl, characterized in that an alkyl haloacetate of the general formula (II) X—CH2-COO—R   (II) where X is a chlorine or bromine atom and R is as defined for compounds of the formula (I) is reacted with an aqueous solution of alkali metal sulphide or alkali metal hydrogensulphide in the presence of an aqueous pH buffer solution in the pH range between 5 and 8, optionally in the presence of a phase transfer catalyst.

  描述了一种制备通式（I）R—OOC—CH2-S—CH2-COO—R的烷基硫代乙酸酯的方法，其中R是支链或直链C1到C10烷基的基团，其特征在于将通式（II）X—CH2-COO—R的烷基卤代乙酸酯（II）（其中X是氯或溴原子，R如通式（I）中化合物所定义）与碱金属硫化物或碱金属氢硫化物的水溶液在水相pH缓冲溶液的存在下在pH值在5到8之间的范围内反应，可选地在存在相转移催化剂的情况下。
• 一种苯氧羧酸类胆碱盐的制备方法
  申请人：山东润博生物科技有限公司

  公开号：CN108947805A

  公开（公告）日：2018-12-07

  本发明提供了一种苯氧羧酸类胆碱盐的制备方法，包括：S1、将苯酚或邻甲酚在碱性物质存在的条件下，与氯代羧酸酯进行缩合反应，得到苯氧羧酸酯；S2、将所述苯氧羧酸酯在第一催化剂和第二催化剂存在的条件下，与氯化剂进行选择性氯化，得到氯代苯氧羧酸酯；S3、将三甲胺与环氧乙烷反应后，加入所述氯代苯氧羧酸酯进行碱解反应，得到苯氧羧酸类胆碱盐。与现有合成技术相比，本发明有效避免了具有难闻气味的氯代酚的生产和使用，从根本上杜绝了剧毒的二噁英的产生，极大的改善了产品品质和生产现场的操作环境；本发明以酚为原料，经缩合、选择性氯化和碱解，得到了高品质的苯氧羧酸类胆碱盐，有效地避免了有效成分的损失，提高了产品的收率。
• Electronic and Steric Substituent Influences on the Conformational Equilibria of Cyclohexyl Esters: The Anomeric Effect Is Not Anomalous!
  作者：Erich Kleinpeter、Ferdinando Taddei、Philipp Wacker

  DOI：10.1002/chem.200390155

  日期：2003.3.17

  differences of the axial and equatorial conformers were evaluated with respect to the factors normally influencing conformational preference, namely, 1,3-diaxial steric interactions in the axial conformer and hyperconjugation. It was assessed that hyperconjugative interactions, sigma(C-C)/sigma(C-H) and sigma*(C-O), together with a steric effect--the destabilization of the equatorial conformer with increasing

  R取代基的一系列羧酸RCO（2）H的环己基酯，其电负性和位阻的商数范围（R = Me，Et，iPr，tBu，CF（3），CH（2）制备了Cl，CHCl（2），CCl（3），CH（2）Br，CHBr（2）和CBr（3））。通过低温（1）H NMR光谱检查了CD（2）Cl（2）中它们的构象平衡，以研究酯官能度相对于环己烷环所采用的椅子构象的轴向或赤道取向。还从HF / 6-311G **，MP2 / 6-311G **和B3LYP / 6-31G **的水平计算了从头算和DFT几何优化的结构以及轴向和赤道构象的相对自由能。理论上，无论是在气相中还是在溶液中。在后一种情况下，使用了自洽的等价极化连续谱模型。仅通过在溶剂化分子的建模计算中包括电子相关性，才有可能在DeltaG度（计算值）和DeltaG度（exp）之间获得合理的相关性。相对于通常影响构象偏好的因素，即轴向构象体和超共轭中的1,3-双