3-(4-氯苯氧基)戊烷-2,4-二酮 | 31168-10-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-(4-氯苯氧基)戊烷-2,4-二酮
• 英文名称: 3-(4-chlorophenoxy)pentane-2,4-dione
• CAS: 31168-10-2
• 化学式: C₁₁H₁₁ClO₃
• mdl: MFCD00204239
• 分子量: 226.66
• InChiKey: QOOLFYCEZZCVSE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38,R20
• 海关编码：
  2914700090

SDS

Name:	3-(4-Chlorophenoxy)pentane-2 4-dione tech Material Safety Data Sheet
Synonym:
CAS:	31168-10-2

Section 1 - Chemical Product MSDS Name:3-(4-Chlorophenoxy)pentane-2 4-dione tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
31168-10-2	3-(4-Chlorophenoxy)pentane-2,4-dione		unlisted

Hazard Symbols: XN
Risk Phrases: 36/37/38 20

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin. Harmful by inhalation.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. Wash mouth out with 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:
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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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.
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:
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# 31168-10-2: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 130 deg C @3.5mmHg
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: C11H11ClO3
Molecular Weight: 227

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 31168-10-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(4-Chlorophenoxy)pentane-2,4-dione - 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20 Harmful by inhalation.
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# 31168-10-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 31168-10-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 31168-10-2 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：

  3-(4-氯苯氧基)戊烷-2,4-二酮 在 四氯化钛 、 三乙胺 作用下， 以 二氯甲烷 、 苯 为溶剂， 反应 92.0h， 生成 ethyl 5-ethyl-3-(4-chlorophenoxy)-6-hydroxy-2,4-dimethylbenzoate
  参考文献：
  名称：

  基于1，3-双（甲硅烷基烯醇醚）的一锅[3 + 3]环化反应合成二芳基醚

  摘要：

  通过将1，3-双（甲硅烷基烯醇醚）与2-芳氧基-3-（甲硅烷氧基）烷-2-烯-1-酮进行[3 + 3]环化反应，可以制备功能性和空间受限的二芳基醚。

  DOI：

  10.1016/j.tet.2007.03.143
• 作为产物：
  描述：

  对氯苯酚 、 3-氯-2,4-戊二酮 在 乙醇 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 5.5h， 生成 3-(4-氯苯氧基)戊烷-2,4-二酮
  参考文献：
  名称：

  Youssef; Ibrahim; Attia, Hanaa A.E., Egyptian Journal of Chemistry, 2008, vol. 51, # 2, p. 163 - 175

  摘要：

  DOI：

文献信息

• Synthesis of Functionalized Diaryl Ethers by [3+3] Cyclization of 1,3-Bis(Silyl Enol Ethers) with 2-Aryloxy-3-(silyloxy)alk-2-en-1-ones
  作者：Peter Langer、Zafar Ahmed

  DOI：10.1055/s-2006-951546

  日期：——

  Functionalized and sterically encumbered diaryl ethers were prepared by [3+3] cyclization of 1,3-bis(silyl enol ethers) with 2-aryloxy-3-(silyloxy)alk-2-en-1-ones.

  通过 1,3-双（甲硅烷基烯醇醚）与 2-芳氧基-3-（甲硅烷氧基）烷-2-烯-1-酮的 [3+3] 环化制备功能化和空间阻碍的二芳基醚。
• 1H-pyrazolyl derivative compounds, for use in diseases associated with the 5-ht2c receptor
  申请人：Ladouceur H. Gaetan

  公开号：US20050119246A1

  公开（公告）日：2005-06-02

  Disclosed are pyrazolyl derivative compounds or purified stereoisomers or stereoisomer mixtures of said compounds and their salts or prodrug forms thereof which have structural formula (I) or (II): wherein the variables R, R 1 , R 2 , R 5 and R 6 are as defined in the specification. The compounds are useful for the treatment or prevention of diseases and/or behaviors involving the 5-HT 2C receptor.

  本发明涉及吡唑基衍生物化合物或其纯化的立体异构体或立体异构体混合物及其盐或前药形式，其具有结构式（I）或（II）：其中变量R、R1、R2、R5和R6如规范中所定义。该化合物可用于治疗或预防涉及5-HT2C受体的疾病和/或行为。
• Quinolines and their therapeutic use
  申请人：Pulmagen Therapeutics (Asthma) Limited

  公开号：US07858640B2

  公开（公告）日：2010-12-28

  Compounds of formula [1] are CRTH2 antagonists, useful in the treatment of conditions having an inflammatory components; in which: R1-R9 are various substituents; A is —CHR10—, —C(O)—, —S(O)n—, —O—, or —NR10— wherein n is an integer from 0-1 and R10 is selected from various substituents; B is a direct bond or a divalent radical; R11 and R12 are selected from cvarious substituents; X is a carboxylic acid, tetrazole, 3-hydroxyisoxazole, hydroxamic acid, phosphinate, phosphonate, phosphonamide, sulfonic acid group, or a group of formula C═(O)NHSO2R6 or SO2NHC(═O)R6; and Y is aryl, heteroaryl, aryl-fused-heterocycloalkyl, heteroaryl-fused-cycloalkyl, heteroaryl-fused-heterocycloalkyl or aryl-fused-cycloalkyl group.

  化合物的化学式[1]是CRTH2拮抗剂，可用于治疗具有炎症成分的疾病；其中：R1-R9是不同的取代基；A是-CHR10-，-C（O）-，-S（O）n-，-O-或-NR10-，其中n是0-1的整数，R10是选择的不同取代基；B是直接键或二价基团；R11和R12是选择的不同取代基；X是羧酸，四唑，3-羟基异噁唑，羟肟酸，磷酸酯，膦酸盐，膦酰胺，磺酸基或公式C =（O）NHSO2R6或SO2NHC（= O）R6的基团；Y是芳基，杂环芳基，芳基融合杂环烷基，杂环芳基融合环烷基，杂环芳基融合杂环烷基或芳基融合环烷基基团。
• Quinolines and Their Therapeutic Use
  申请人：Cramp Michael Colin

  公开号：US20090156600A1

  公开（公告）日：2009-06-18

  Compounds of formula [1] are CRTH2 antagonists, useful in the treatment of conditions having an inflammatory component; in which: R 1 , R 2 , R 3 , R 4 and R 5 are independently hydrogen, C 1 -C 6 alkyl, C 1 -C 6 -fluoroalkyl, cyclopropyl, halo, —S(O) n R 6 , —SO 2 NR 7 R 8 , —NR 7 R 8 , —NR 7 C(O)R 6 , —CO 2 R 7 , —C(O)NR 7 R 8 , —C(O)R 7 6 , —NO 2 , —CN or a group —OR 9 ; wherein each R 6 is independently C 1 -C 6 alkyl, C 1 -C 6 -fluoroalkyl, cycloalkyl, aryl, or heteroaryl; R 7 , R 8 are independently C 1 -C 6 alkyl, C 1 -C 6 -fluoroalkyl, cycloalkyl, cycloalkyl-(C 1 -C 6 alkyl)-, aryl, heteroaryl or hydrogen; R 9 is hydrogen, C 1 -C 6 alkyl, C 1 -C 6 -fluoroalkyl, cycloalkyl, cylcoalkyl-(C 1 -C 6 alkyl)-, or a group —SO 2 R 6 ; A is —CHR 10 —, —C(O)—, —S(O) n —, —O—, or —NR 10 — wherein n is an integer from 0-2 and R 10 is hydrogen C 1 -C 3 alkyl, or C 1 -C 6 -fluoroalkyl group; B is a direct bond, or a divalent radical selected from —CH 2 —, —CH 2 CH 2 —, —CHR 11 —, —CR 11 R 12 —, —CH 2 CHR 11 —, CH 2 CR 11 R 12 —, —CHR 11 CHR 12 —, and divalent radicals of formula —(CR 11 R 12 ) p -Z- wherein Z is attached to the ring carrying R 1 , R 2 and R 3 ; wherein R 11 is C 1 -C 3 alkyl, cyclopropyl, C 1 -C 6 -fluoroalkyl; R 12 is methyl or fluoromethyl; p is independently 1 or 2; and Z is —O—, —NH—, or —S(O) n —, wherein n is an integer from 0-2; X is a carboxylic acid, tetrazole, 3-hydroxyisoxazole, hydroxamic acid, phosphinate, phosphonate, phosphonamide, or sulfonic acid group, or a group of formula C(═O)NHSO 2 R 6 or SO 2 NHC(═O)R 6 ; and Y is aryl, heteroaryl, aryl-fused-heterocycloalkyl, heteroaryl-fused-cycloalkyl, heteroaryl-fused-heterocycloalkyl or aryl-fused-cycloalkyl group.

  公式[1]的化合物是CRTH2拮抗剂，在治疗具有炎症成分的疾病中有用；其中：R1、R2、R3、R4和R5分别独立地为氢、C1-C6烷基、C1-C6氟代烷基、环丙基、卤素、—S（O）nR6、—SO2NR7R8、—NR7R8、—NR7C（O）R6、—CO2R7、—C（O）NR7R8、—C（O）R76、—NO2、—CN或—OR9中的一个基团；其中每个R6独立地为C1-C6烷基、C1-C6氟代烷基、环烷基、芳基或杂环芳基；R7、R8独立地为C1-C6烷基、C1-C6氟代烷基、环烷基、环烷基-(C1-C6烷基)-、芳基、杂环芳基或氢；R9为氢、C1-C6烷基、C1-C6氟代烷基、环烷基、环烷基-(C1-C6烷基)-或—SO2R6中的一个基团；A为—CHR10—、—C（O）—、—S（O）n—、—O—或—NR10—，其中n为0-2的整数，R10为氢、C1-C3烷基或C1-C6氟代烷基；B为直接键或选择自—CH2—、—CH2CH2—、—CHR11—、—CR11R12—、—CH2CHR11—、CH2CR11R12—、—CHR11CHR12—和公式—（CR11R12）p-Z-的二价基团，其中Z连接到携带R1、R2和R3的环上；其中R11为C1-C3烷基、环丙基或C1-C6氟代烷基；R12为甲基或氟甲基；p独立地为1或2；Z为—O—、—NH—或—S（O）n—，其中n为0-2的整数；X为羧酸、四唑、3-羟基异噁唑、羟肟酸、磷酸酯、膦酸酯、膦酰胺或磺酸基团，或公式C（═O）NHSO2R6或SO2NHC（═O）R6的基团；Y为芳基、杂环芳基、芳基融合杂环烷基、杂环烷基融合环烷基、杂环芳基融合杂环烷基或芳基融合环烷基的基团。
• WO2007/36743
  申请人：——

  公开号：——

  公开（公告）日：——