1-(4-氯苯基)-1-环丙烷甲醇 | 80866-81-5

• 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: 1-(4-氯苯基)-1-环丙烷甲醇
• 中文别名: 1-(4-氯苯基)环丙基甲醇
• 英文名称: 1-(4-chlorophenyl)-1-cyclopropanemethanol
• 英文别名: 1-(4-chlorophenyl)-1-cyclopropylmethanol；(1-(4-chlorophenyl)cyclopropyl)methanol；1-(4-chlorophenyl)cyclopropyl-1-carbinol；[1-(4-chlorophenyl)cyclopropyl]methanol
• CAS: 80866-81-5
• 化学式: C₁₀H₁₁ClO
• mdl: MFCD00066929
• 分子量: 182.65
• InChiKey: BGZFRSZKNNOKSW-UHFFFAOYSA-N

物化性质

• 熔点：
  50-54 °C
• 沸点：
  260.78°C (rough estimate)
• 密度：
  1.0929 (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)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2906299090
• 安全说明：
  S24/25

SDS

Name:	1-(4-Chlorophenyl)-1-Cyclopropanemethanol 98% Material Safety Data Sheet
Synonym:	None known
CAS:	80866-81-5

Section 1 - Chemical Product MSDS Name:1-(4-Chlorophenyl)-1-Cyclopropanemethanol 98% Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
80866-81-5	1-(4-Chlorophenyl)-1-Cyclopropanemetha	98	279-585-1

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
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.
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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. 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:
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:
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# 80866-81-5: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: pale yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 52 - 54 deg C
Autoignition Temperature: Not applicable.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H11ClO
Molecular Weight: 182.65

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 80866-81-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-Chlorophenyl)-1-Cyclopropanemethanol - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
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# 80866-81-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80866-81-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80866-81-5 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：

  1-(4-氯苯基)-1-环丙烷甲醇 在 Iron(III) nitrate nonahydrate 、 2,2,6,6-四甲基哌啶氧化物 、 sodium chloride 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 24.0h， 以99%的产率得到1-(4-氯苯基)环丙烷-1-甲醛
  参考文献：
  名称：

  铁催化环异构化和 C−C 键活化以获得非典型三环环丁烷

  摘要：

  阳离子 Fe−NO 络合物催化环丙炔环异构化为稠合的非典型环丁烷，具有多达四个连续立体中心，具有独特的非对映选择性。仅 Ag(+I) 被发现表现出类似的活性，尽管反应活性明显较低。

  DOI：

  10.1002/anie.202205169
• 作为产物：
  描述：

  对氯苯乙腈 在 lithium aluminium tetrahydride 、 四丁基溴化铵 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 40.0h， 生成 1-(4-氯苯基)-1-环丙烷甲醇
  参考文献：
  名称：

  在环丙烷环上具有两个不对称中心的新型拟除虫菊酯的合成和立体结构-活性关系

  摘要：

  合成了带有手性氰醇酯或手性醚和环丙烷环上的两个不对称中心的2-甲基环丙烷拟除虫菊酯杀虫剂。这些化合物是分别使用氰戊菊酯中的异丙基和 Etofenprox 类似物（甲基、乙基形式）中的两个二甲基之间的“反向连接方法”设计的。这些合成是通过市售的 (±)-、(R)- 和 (S)-环氧丙烷的开环反应实现的，使用 4-氯苄基氰阴离子作为关键步骤，产品的总产率 >98 % ee。对成对的非手性非对映体 (1R*,2S*)-、(1R*,2R*)-氰醇酯和 (1R*,2S*)-、（ 1R*,2R*)-醚类；只有 (1R*, 2R*)-乙醚显着有效。对于对映体 (1S,2S)-醚和 (1R,2R)-醚，活性明显集中在 (1R,2R)-醚上。目前的立体结构-活性关系表明 (i) 氰戊菊酯衍生的氰醇酯出乎意料地无活性，而依托芬普罗衍生的醚具有活性，以及​​ (ii) (1S,2S)-醚和 (1R,2R) 之间

  DOI：

  10.3390/molecules24061023

文献信息

• [EN] SUBSTITUTED 3, 4 - DIHYDRO - 2H - PYRIDO [1, 2 -A] PYRAZINE - 1, 6 - DIONE DERIVATIVES USEFUL FOR THE TREATMENT OF (INTER ALIA) ALZHEIMER'S DISEASE<br/>[FR] DÉRIVÉS DE 3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE SUBSTITUÉS POUVANT ÊTRE UTILISÉS POUR LE TRAITEMENT DE (ENTRE AUTRES) LA MALADIE D'ALZHEIMER
  申请人：JANSSEN PHARMACEUTICALS INC

  公开号：WO2013171712A1

  公开（公告）日：2013-11-21

  The present invention is concerned with novel substituted 3,4-dihydro-2H-pyrido[1,2- a]pyrazine-1,6-dione derivatives of Formula (I) wherein R1, R2, R3, R4, R5, Z and X have the meaning defined in the claims. The compounds according to the present invention are useful as gamma secretase modulators. The invention further relates to processes for preparing such novel compounds, pharmaceutical compositions comprising said compounds as an active ingredient as well as the use of said compounds as a medicament.

  本发明涉及新颖的Formula (I)中的取代3,4-二氢-2H-吡啶并[1,2-a]吡嗪-1,6-二酮衍生物，其中R1、R2、R3、R4、R5、Z和X的含义如权利要求中所定义。根据本发明的化合物可用作γ-分泌酶调节剂。本发明还涉及制备这种新颖化合物的方法，包括将这些化合物作为活性成分的药物组合物，以及将这些化合物用作药物的用途。
• [EN] C-3 NOVEL TRITERPENONE WITH C-28 UREA DERIVATIVES AS HIV INHIBITORS<br/>[FR] NOUVELLE TRITERPÉNONE EN C-3 AVEC DES DÉRIVÉS D'URÉE EN C-28 EN TANT QU'INHIBITEURS DE VIH
  申请人：HETERO RESEARCH FOUNDATION

  公开号：WO2017064628A1

  公开（公告）日：2017-04-20

  The present invention relates to C-3 novel triterpenone with C-28 urea derivatives of formula (I); or pharmaceutically acceptable salts, pharmaceutically acceptable solvates, pharmaceutically acceptable hydrates, tautomers, stereoisomers, prodrugs, compositions or combination thereof, wherein R1, R2, R3, W, J and X are as defined herein. The present invention also relates to pharmaceutical compositions comprising compounds of formula (I) useful for the treatment of viral diseases and particularly HIV mediated diseases.

  本发明涉及具有式(I)的C-28脲衍生物的C-3新型三萜酮；或药学上可接受的盐、药学上可接受的溶剂化合物、药学上可接受的水合物、互变异构体、立体异构体、前药、组合物或其组合，其中R1、R2、R3、W、J和X如本文所定义。本发明还涉及包含式(I)化合物的药物组合物，用于治疗病毒性疾病，特别是HIV介导的疾病。
• THIAZOLIDINONE COMPOUNDS AND USE THEREOF
  申请人：National Health Research Institutes

  公开号：US20170253569A1

  公开（公告）日：2017-09-07

  A pharmaceutical composition containing a compound of Formula (I) for treating an opioid receptor-associated condition. Also disclosed is a method for treating an opioid receptor-associated condition using such a compound. Further disclosed are two sets of thiazolidinone compounds of formula (I): (i) compounds each having an enantiomeric excess greater than 90% and (ii) compounds each being substituted with deuterium.

  一种含有化合物（I）的药物组合物，用于治疗与阿片受体相关的疾病。还公开了一种使用这种化合物治疗阿片受体相关疾病的方法。进一步公开了两组式（I）的噻唑烷酮化合物：（i）每种化合物的对映体过量大于90%；（ii）每种化合物被氘取代。
• Modulators of 11- beta hydroxyl steroid dehydrogenase type 1, pharmaceutical compositions thereof, and methods of using the same
  申请人：Zhuo Jincong

  公开号：US20070208001A1

  公开（公告）日：2007-09-06

  The present invention relates to inhibitors of 11-β hydroxyl steroid dehydrogenase type 1 and pharmaceutical compositions thereof. The compounds of the invention can be useful in the treatment of various diseases associated with expression or activity of 11-β hydroxyl steroid dehydrogenase type 1.

  本发明涉及11-β羟基类固醇脱氢酶1型的抑制剂及其药物组合物。本发明的化合物可用于治疗与11-β羟基类固醇脱氢酶1型的表达或活性相关的各种疾病。
• Electrophilic Bromolactonization of Cyclopropyl Diesters Using Lewis Basic Chalcogenide Catalysts
  作者：Matthew H. Gieuw、Vincent Ming-Yau Leung、Zhihai Ke、Ying-Yeung Yeung

  DOI：10.1002/adsc.201800886

  日期：2018.11.16

  An efficient and regioselective electrophilic bromolactonization of cyclopropylmethyl diesters using triphenylphosphine sulfide (Ph3PS) or diphenyl selenide (Ph2Se) as the Lewis basic chalcogenide catalyst has been developed. It was observed that Ph3PS favored the formation of anti‐diastereomer and yielded the multi‐functional γ‐lactones. Interestingly, the diastereoselectivity was reversed when using

  已经开发了使用三苯基膦硫化物（Ph 3 PS）或二苯基硒化物（Ph 2 Se）作为路易斯碱性硫族化物催化剂的环丙基甲基二酯的高效且区域选择性的亲电子溴化反应。据观察，博士3 PS利于形成抗非对映体，并产生多功能γ内酯。有趣的是，当使用Ph 2 Se作为催化剂时，非对映选择性被逆转，其中偏爱合成产物而不是反产物。