4,4'-二氯苯丁酮 | 40877-09-6

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4,4'-二氯苯丁酮
• 中文别名: 4,4’-二氯苯丁酮
• 英文名称: 4-chloro-1-(4-chlorophenyl)butan-1-one
• 英文别名: 4'-chloro-4-chlorobutyrophenone；4-chloro-1-(4-chlorophenyl)-1-butanone；4,4'-Dichlorobutyrophenone
• CAS: 40877-09-6
• 化学式: C₁₀H₁₀Cl₂O
• mdl: MFCD00018993
• 分子量: 217.095
• InChiKey: UKCHLVFIVJBCKE-UHFFFAOYSA-N

物化性质

• 熔点：
  29-30 °C
• 沸点：
  153-155 °C(Press: 2 Torr)
• 密度：
  1.2372 (estimate)
• 稳定性/保质期：
  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• 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：
  1

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2914700090
• 安全说明：
  S24/25
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319
• 储存条件：
  密封、阴凉、干燥保存。

SDS

Name:	4 4 -Dichlorobutyrophenone 97% Material Safety Data Sheet
Synonym:	4-Chloro-1-(4-chlorophenyl)-1-butanon
CAS:	40877-09-6

Section 1 - Chemical Product MSDS Name:4 4 -Dichlorobutyrophenone 97% Material Safety Data Sheet
Synonym:4-Chloro-1-(4-chlorophenyl)-1-butanon

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
40877-09-6	4,4'-Dichlorobutyrophenone, 97%	97%	255-123-4

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:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Not available.

---

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:
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:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear.
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.
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:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

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.
Exposure Limits CAS# 40877-09-6: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate gloves to prevent skin exposure.
Clothing:
Wear a chemical apron.
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: after melting, yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 29 - 30 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:
Specific Gravity/Density:
Molecular Formula: C10H10Cl2O
Molecular Weight: 217.09

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 40877-09-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,4'-Dichlorobutyrophenone, 97% - 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.

---

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.
WGK (Water Danger/Protection)
CAS# 40877-09-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40877-09-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40877-09-6 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：

  4,4'-二氯苯丁酮 在 对甲苯磺酸 、 sodium iodide 作用下， 以 丁酮 、 苯 为溶剂， 反应 9.0h， 生成 2-(4-chlorophenyl)-2-(3-iodopropyl)-1,3-dioxolane
  参考文献：
  名称：

  Davis, Frank S.; Huang, Liang-fu; Bauer, Ludwig, Journal of Heterocyclic Chemistry, 1995, vol. 32, # 3, p. 915 - 920

  摘要：

  DOI：
• 作为产物：
  描述：

  1-(4-氯苯基)环丁烷-1-醇 在 manganese(II) triflate 、 lithium perchlorate 、 溶剂黄146 、 magnesium chloride 作用下， 以 乙腈 为溶剂， 反应 3.5h， 以90%的产率得到4,4'-二氯苯丁酮
  参考文献：
  名称：

  锰催化的烷氧基自由基对环烷醇的电化学解构氯化反应。

  摘要：

  已经开发了锰催化的环烷醇的电化学解构氯化法。这种电化学方法可从醇中获得烷氧基，并具有广泛的底物范围，可将各种环丙醇和环丁醇转化为可合成使用的β-和γ-氯化酮（40个实例）。此外，采用循环流电化学和连续在线纯化的组合以克为单位获得产物。

  DOI：

  10.1021/acs.orglett.9b03652

文献信息

• Compounds that modulate PPAR activity and methods of preparation
  申请人：——

  公开号：US20040209936A1

  公开（公告）日：2004-10-21

  This invention relates to compounds that alter PPAR activity. The invention also relates to pharmaceutically acceptable salts of the compounds, pharmaceutically acceptable compositions comprising the compounds or their salts, and methods of using them as therapeutic agents for treating or preventing dyslipidemia, hypercholesterolemia, obesity, hyperglycemia, atherosclerosis, hypertriglyceridemia and hyperinsulinemia in a mammal. The present invention also relates to methods for making the disclosed compounds.

  这项发明涉及改变PPAR活性的化合物。该发明还涉及这些化合物的药用盐、包含这些化合物或其盐的药用组合物，以及将它们用作治疗或预防哺乳动物中的脂质代谢异常、高胆固醇血症、肥胖、高血糖、动脉粥样硬化、高甘油三酯血症和高胰岛素血症的治疗剂的方法。本发明还涉及制备所述化合物的方法。
• NPY antagonists: spiroisoquinolinone derivatives
  申请人：Bristol-Myers Squibb Company

  公开号：US06348472B1

  公开（公告）日：2002-02-19

  A series of non-peptidergic antagonists of NPY have been synthesized and are comprised of spiroisoquinolinone derivatives of Formula I. As antagonists of NPY-induced feeding behavior, these compounds and known analogs are expected to act as effective anorexiant agents in promoting weight loss and treating eating disorders.

  一系列非肽类NPY拮抗剂已经合成，由式I的螺环异喹啉酮衍生物组成。 作为NPY诱导的进食行为的拮抗剂，预计这些化合物和已知类似物将作为有效的厌食剂，在促进减重和治疗进食障碍方面发挥作用。
• Structure–Kinetic Profiling of Haloperidol Analogues at the Human Dopamine D₂ Receptor
  作者：Tim J. Fyfe、Barrie Kellam、David A. Sykes、Ben Capuano、Peter J. Scammells、J. Robert Lane、Steven J. Charlton、Shailesh N. Mistry

  DOI：10.1021/acs.jmedchem.9b00864

  日期：2019.11.14

  a typical antipsychotic drug (APD) associated with an increased risk of extrapyramidal side effects (EPSs) and hyperprolactinemia relative to atypical APDs such as clozapine. Both drugs are dopamine D2 receptor (D2R) antagonists, with contrasting kinetic profiles. Haloperidol displays fast association/slow dissociation at the D2R, whereas clozapine exhibits relatively slow association/fast dissociation

  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。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSES CHIMIQUES
  申请人：ASTRAZENECA AB

  公开号：WO2004011410A1

  公开（公告）日：2004-02-05

  Compounds of formula (I):wherein variable groups are as defined within; for use in the inhibition of 11βHSD1 are described.

  式(I)的化合物：其中变量基团如定义内；用于抑制11βHSD1。
• Substituted azolylmethyl-cyclopropyl-carbinol derivatives
  申请人：Bayer Aktiengesellschaft

  公开号：US04921528A1

  公开（公告）日：1990-05-01

  Plant growth-regulating and fungicidal compounds of the formula ##STR1## in which Ar represents optionally substituted aryl or optionally substituted heteroaryl, R.sup.1 represents hydrogen, alkyl, alkenyl, alkynyl, trialkylsilyl, optionally substituted phenylalkyl or an acyl radical, R.sup.2 represents halogen, cyano, thiocyano, alkylcarbonyloxy, alkylcarbonylthio or the groupings --X--R.sup.3 and --NR.sup.4 R.sup.5, R.sup.3 represents alkyl, cycloalkyl, alkenyl, alkynyl, hydroxyalkyl, alkylthioalkyl, carboxyalkyl, alkoxycarbonylalkyl, optionally substituted aryl, optionally substituted aralkyl or the radical of the formula ##STR2## R.sup.4 and R.sup.3 independently of one another represent hydrogen or alkyl, or R.sup.4 and R.sup.5, together with the nitrogen atom to which they are bonded, represent an optionally substituted cycloaliphatic ring which can contain further heteroatoms, X represents oxygen, sulphur, an SO group or an SO.sub.2 group, or R.sup.2 furthermore represents hydrogen when Ar represents optionally substituted heteroaryl, and Y represents nitrogen or a CH group, or addition products thereof with acids or metal salts. Novel intermediates are also shown.

  植物生长调节和杀菌化合物，其公式为##STR1##，其中Ar代表可选地取代的芳香族或可选地取代的杂芳族，R.sup.1代表氢、烷基、烯基、炔基、三烷基硅基、可选地取代的苯基烷基或酰基自由基，R.sup.2代表卤素、氰基、硫氰基、烷基羰氧基、烷基羰硫基或基团--X--R.sup.3和--NR.sup.4 R.sup.5，R.sup.3代表烷基、环烷基、烯基、炔基、羟基烷基、烷基硫代烷基、羧基烷基、烷氧羰基烷基、可选地取代的芳香族、可选地取代的芳烷基或公式##STR2##的自由基，R.sup.4和R.sup.3各自独立地代表氢或烷基，或者R.sup.4和R.sup.5与它们所连接的氮原子一起代表一个可以包含进一步杂原子的可选地取代的环脂肪族环，X代表氧、硫、一个SO基团或一个SO.sub.2基团，或者当Ar代表可选地取代的杂芳族时，R.sup.2此外还代表氢，Y代表氮或一个CH基团，或与酸或金属盐的加成产物。还展示了新的中间体。