4-氟苯基环丙基甲酮 - CAS号 772-31-6

物化性质

熔点：

-15 °C
沸点：

119-120 °C13 mm Hg(lit.)
密度：

1.144 g/mL at 25 °C(lit.)
闪点：

212 °F
溶解度：

可溶于氯仿（少许）、甲醇（少许）
LogP：

2.67
稳定性/保质期：

在常温常压下保持稳定，请避免与氧化物接触。

计算性质

辛醇/水分配系数(LogP)：

2.2
重原子数：

12
可旋转键数：

2
环数：

2.0
sp3杂化的碳原子比例：

0.3
拓扑面积：

17.1
氢给体数：

0
氢受体数：

2

安全信息

危险等级：

IRRITANT
危险品标志：

Xi
安全说明：

S24/25
WGK Germany：

3
海关编码：

2914700090
包装等级：

III
危险类别：

3
危险性防范说明：

P261,P305+P351+P338
危险品运输编号：

1993
危险性描述：

H225,H315,H319,H335
储存条件：

请将容器密封保存，并存放在阴凉、干燥处。

SDS

SDS：435419f1b9d9cd85b883b8af7a718210

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Name:	Cyclopropyl 4-fluorophenyl ketone 97% Material Safety Data Sheet
Synonym:	None listed
CAS:	772-31-6

Section 1 - Chemical Product MSDS Name:Cyclopropyl 4-fluorophenyl ketone 97% Material Safety Data Sheet
Synonym:None listed

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
772-31-6	Cyclopropyl 4-fluorophenyl ketone	97	212-247-3

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

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.

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:

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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. 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.

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# 772-31-6: 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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: clear very slight yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 119.0 - 120.0 deg C @ 13.00mm
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 100 deg C ( 212.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 1.1440g/cm3
Molecular Formula: C10H9FO
Molecular Weight: 164.18

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

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 772-31-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Cyclopropyl 4-fluorophenyl ketone - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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.

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# 772-31-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 772-31-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 772-31-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
4-氯-4'-氟苯丁酮	4-(4-fluorophenyl)-4-oxo-n-butyl chloride	3874-54-2	C₁₀H₁₀ClFO	200.64
α-环丙基-4-氟苯甲醇	cyclopropyl(4-fluorophenyl)methanol	827-88-3	C₁₀H₁₁FO	166.195

下游产品

中文名称	英文名称	CAS号	化学式	分子量
4'-氟-4-碘苯丁酮	1-(4-fluorophenyl)-4-iodobutan-1-one	40862-32-6	C₁₀H₁₀FIO	292.092
4-溴-1-(4-氟苯基)butan-1-酮	4-bromo-1-(4-fluorophenyl)butan-1-one	40132-01-2	C₁₀H₁₀BrFO	245.091
(4-氨基-苯基)-环丙基甲酮	4-aminophenyl cyclopropyl ketone	57189-90-9	C₁₀H₁₁NO	161.203
——	2-[4-(cyclopropanecarbonyl)phenyl]-2-methyl-propanenitrile	169280-06-2	C₁₄H₁₅NO	213.279
——	cyclopropyl(4-(dimethylamino)phenyl)methanone	7450-85-3	C₁₂H₁₅NO	189.257
——	(3,4-Diamino-phenyl)-cyclopropyl-methanon	46176-91-4	C₁₀H₁₂N₂O	176.218
α-环丙基-4-氟苯甲醇	cyclopropyl(4-fluorophenyl)methanol	827-88-3	C₁₀H₁₁FO	166.195
——	(R)-Cyclopropyl-(4-fluoro-phenyl)-methanol	——	C₁₀H₁₁FO	166.195
——	(E)-1-(4-fluorophenyl)but-2-en-1-one	28122-15-8	C₁₀H₉FO	164.179
——	cyclopropyl(4-fluorophenyl)methanamine	705-14-6	C₁₀H₁₂FN	165.21

1
2

反应信息

作为反应物：

描述：

4-氟苯基环丙基甲酮在盐酸、 sodium hydride 作用下，以四氢呋喃、甲苯为溶剂，反应 2.0h，生成环丙基[4-[3-(1H-咪唑-5-基)丙氧基]苯

参考文献：

名称：

用于合成组胺 H3 受体拮抗剂环丙西芬的简便方法

摘要：

环丙基 4-(3-(1H-咪唑-4-基)丙氧基)苯基甲酮 (ciproxifan) 是组胺 H3 受体的新型参考拮抗剂。尽管之前是 Mitsunobu 反应，但基于 SNAr 制备酰化氟代芳烃的实际关键反应，在单锅程序中进行额外的环化，不需要色谱纯化步骤，并获得良好的收率。

DOI：

10.1002/1521-4184(20009)333:9<315::aid-ardp315>3.0.co;2-m
作为产物：

描述：

4-氯-4'-氟苯丁酮在 sodium hydroxide 作用下，以水为溶剂，反应 5.0h，以100%的产率得到4-氟苯基环丙基甲酮

参考文献：

名称：

氟哌啶醇类似物在人多巴胺D2受体上的结构动力学分析。

摘要：

氟哌啶醇是一种典型的抗精神病药物（APD），与非典型APD（例如氯氮平）相比，其锥体束外副作用（EPS）和高泌乳素血症的风险增加。两种药物都是多巴胺D 2受体（D 2 R）拮抗剂，具有相反的动力学特征。氟哌啶醇在D 2 R处显示快速缔合/缓慢解离，而氯氮平显示相对较慢的缔合/快速解离。最近，我们提供了证据，从D 2 R缓慢解离可预测高泌乳素血症，而快速结合可预测EPS。不幸的是，氯氮平可引起严重的副作用，而与D 2 R作用无关。我们的结果表明D 2的最佳动力学曲线避免EPS的R拮抗剂APD。为了开始研究该假设，我们进行了氟哌啶醇的结构动力学关系研究，并发现微妙的结构修饰会显着改变结合动力学速率常数，从而提供具有氯氮平样动力学特征的化合物。因此，这些动力学参数的优化可以允许开发基于氟哌啶醇支架的具有改善的副作用特征的新型APD。

DOI：

10.1021/acs.jmedchem.9b00864

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文献信息

[EN] METALLOENZYME INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE MÉTALLOENZYMES

申请人：VPS 3 INC

公开号：WO2018165520A1

公开（公告）日：2018-09-13

Provided are compounds having HDAC6 modulating activity, and methods of treating diseases, disorders or symptoms thereof mediated by HDAC6.

提供具有HDAC6调节活性的化合物，以及通过HDAC6介导的治疗疾病、疾病或症状的方法。
Silver-catalyzed intermolecular amination of fluoroarenes

作者：Yu Wang、Chenlong Wei、Ruyun Tang、Haosheng Zhan、Jing Lin、Zhenhua Liu、Weihua Tao、Zhongxue Fang

DOI：10.1039/c8ob01749b

日期：——

A novel highly selective Ag-catalyzed intermolecular amination of fluoroarenes has been developed. This transformation starts from readily available 4-carbonyl fluorobenzene and NaN3 or other nitrogen-source, via amination followed by C–F bond cleavage, thus affording the desired 4-carbonyl arylamine products under mild conditions. The reaction is accelerated using a small amount of water. This pathway

已经开发了新颖的高选择性的Ag催化的氟代芳烃的分子间胺化。这种转变从容易获得的4-羰基氟苯和NaN 3或其他氮源开始，通过胺化，然后进行CF键断裂，从而在温和的条件下提供所需的4-羰基芳胺产品。用少量水促进反应。该途径不同于先前报道的自由基胺化反应。
Coordination-Induced Stereocontrol over Carbocations: Asymmetric Reductive Deoxygenation of Racemic Tertiary Alcohols

作者：Mayuko Isomura、David A. Petrone、Erick M. Carreira

DOI：10.1021/jacs.9b00862

日期：2019.3.20

intermediate tertiary carbocations. This approach has been implemented to achieve the first example of enantioselective reductive deoxygenation of tertiary alcohols. This reduction occurs with high enantio- (up to 96% ee) and regioselectivity (up to >50:1 rr) by applying a novel Hantzsch ester analogue as a convenient hydride source. In-depth mechanistic studies support the involvement of a tertiary carbocation

引发对碳正离子的面部控制的固有困难限制了它们作为不对称催化中间体的效用。我们现在已经表明，涉及底物与手性过渡金属催化剂的可逆配位的对接策略可用于实现对中间叔碳正离子的高度立体选择性亲核攻击。这种方法已被实施以实现叔醇的对映选择性还原脱氧的第一个例子。通过应用新型 Hantzsch 酯类似物作为方便的氢化物来源，这种还原具有高对映性（高达 96% ee）和区域选择性（高达 >50:1 rr）。深入的机理研究支持通过关键的丙二烯部分与铱金属中心配位的叔碳正离子的参与。
Magnesium Aldimines Prepared by Addition of Organomagnesium Halides to 2,4,6‐Trichlorophenyl Isocyanide: Synthesis of 1,2‐Dicarbonyl Derivatives

作者：Kuno Schwärzer、Andreas Bellan、Maximilian Zöschg、Konstantin Karaghiosoff、Paul Knochel

DOI：10.1002/chem.201900903

日期：2019.7.17

The selective addition of organomagnesium reagents to 2,4,6‐trichlorophenyl isocyanide leading to magnesiated aldimines is reported. These aldimines react with Weinreb amides, ketones, or carbonates to provide the corresponding carbonyl derivatives after acidic cleavage. This allows for an efficient synthesis of 1,2‐dicarbonyl compounds and α‐hydroxy ketones.

据报道有选择地将有机镁试剂添加到2,4,6-三氯苯基异氰化物中，生成镁化的亚胺。这些醛亚胺与Weinreb酰胺，酮或碳酸盐反应，在酸性裂解后可提供相应的羰基衍生物。这样可以有效地合成1,2-二羰基化合物和α-羟基酮。
Enantioselective Enzymatic Reductions of Sterically Bulky Aryl Alkyl Ketones Catalyzed by a NADPH-Dependent Carbonyl Reductase

作者：Dunming Zhu、Ling Hua

DOI：10.1021/jo061571y

日期：2006.12.1

The enantioselective reductions of aryl alkyl ketones, ArC(O)R, with a diverse number of alkyl groups have been achieved with an isolated carbonyl reductase from Sporobolomyces salmonicolor. Of special interest is the observation that ketones with sterically bulky alkyl groups could be reduced to the corresponding alcohols in excellent optical purity. An unusual alkyl chain-induced enantiopreference

用来自鲑鱼孢菌的分离的羰基还原酶已经实现了具有多种烷基基团的芳烷基酮，ArC（O）R的对映选择性还原。特别令人感兴趣的是观察到具有空间庞大烷基的酮可以优良的光学纯度被还原成相应的醇。观察到异常的烷基链诱导的对映体逆转，但显示与酶-底物对接计算一致。

4-氟苯基环丙基甲酮 | 772-31-6

物质功能分类

分子结构分类

物化性质

计算性质

安全信息

SDS

上下游信息

反应信息

文献信息

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