1-苯基-2,4-戊二酮 | 3318-61-4

• 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: 1-苯基-2,4-戊二酮
• 中文别名: 1-苯基-2,4-戊烷二酮
• 英文名称: 1-phenyl-2,4-pentanedione
• 英文别名: 1-phenylpentane-2,4-dione；1-Phenyl-2,4-pentandion；1-Phenyl-pentandion-(2,4)；1-Phenyl-acetylaceton
• CAS: 3318-61-4
• 化学式: C₁₁H₁₂O₂
• mdl: MFCD00048231
• 分子量: 176.215
• InChiKey: NROOHYGFTHTDFF-UHFFFAOYSA-N

物化性质

• 沸点：
  150-153℃
• 密度：
  1.061±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  103.2±17.4℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914399090
• 储存条件：
  2-8°C

SDS

Name:	1-Phenyl-2 4-pentanedione 96% (gc) Material Safety Data Sheet
Synonym:
CAS:	3318-61-4

Section 1 - Chemical Product MSDS Name:1-Phenyl-2 4-pentanedione 96% (gc) Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3318-61-4	2,4-pentanedione, 1-phenyl-	96.0	222-015-3

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
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:

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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.
Extinguishing Media:
Use agent most appropriate to extinguish fire.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 3318-61-4: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: Not available
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 144 deg C @ 15.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.0540g/cm3
Molecular Formula: C11H12O2
Molecular Weight: 176.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 3318-61-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4-pentanedione, 1-phenyl- - 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.
WGK (Water Danger/Protection)
CAS# 3318-61-4: No information available.
Canada
CAS# 3318-61-4 is listed on Canada's NDSL List.
CAS# 3318-61-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3318-61-4 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-苯基-2,4-戊二酮 在 盐酸 、 磺酰胺 作用下， 以 乙醇 为溶剂， 生成 5-benzyl-3-methyl-2H-[1,2,6]thiadiazine 1,1-dioxide
  参考文献：
  名称：

  The Reaction of Sulfamide with α- and β-Diketones. The Preparation of 1,2,5-Thiadiazole 1,1-Dioxides and 1,2,6-Thiadiazine 1,1-Dioxides

  摘要：

  DOI：

  10.1021/jo01030a059
• 作为产物：
  描述：

  5-苯基-3-戊烯-2-酮 在 甲醇 、 水 、 氧气 、 对甲苯磺酸 、 palladium dichloride 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 80.0 ℃ 、607.99 kPa 条件下， 反应 40.0h， 以64%的产率得到1-苯基-2,4-戊二酮
  参考文献：
  名称：

  使用钯催化剂将电子不足的内部烯烃高效原子氧化为酮

  摘要：

  使用O 2作为“绿色”氧化剂，可以从缺电子的内烯烃实现100％原子效率的酮合成（请参见方案，DMA = N，N-二甲基乙酰胺，EWG =吸电子基团）。各种电子不足的烯烃以超过99％的选择性被氧化成相应的酮，而没有形成烯烃异构体或它们的氧化产物。

  DOI：

  10.1002/anie.201301611
• 作为试剂：
  描述：

  3-((E)-3-苯基-2-丙烯酰基)-1,3-恶唑烷-2-酮 、 环戊二烯 在 1,2,2,6,6-五甲基哌啶 、 S-1,1'-联-2-萘酚 、 1-苯基-2,4-戊二酮 、 thulium(III) trifluoromethanesulfonate 作用下， 生成 3-[(1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1,3-oxazolidin-2-one 、 exo-3-(3-phenylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxazolidin-2-one 、 3-(((1'R,2'S,3'S,4'S)-3'-phenylbicyclo<2.2.1>hept-5'-en-2'-yl)carbonyl)-1,3-oxazolidin-2-one
  参考文献：
  名称：

  手性镧系元素三氟甲烷磺酸盐催化不对称Diels-Alder反应。使用单一手性来源和非手性配体的选择，两种对映体的三氟甲磺酸酯的独特结构和立体选择性合成

  摘要：

  开发了手性镧系三氟甲烷磺酸盐（三氟甲磺酸盐），并揭示了三氟甲磺酸盐的独特结构。在催化量的三氟甲磺酸酯存在下，酰基1，3-恶唑烷-2-酮与环戊二烯反应，以高收率和高对映体过量得到狄尔斯-阿尔德加合物。根据反应，通过使用单一手性来源，R-（+）-联萘酚和选择的非手性配体，立体选择性地制备了Diels-Alder加合物的两种对映体。当3-乙酰基-1,3-恶唑烷-2-酮与由三氟甲磺酸镧系元素，R-（+）-联萘酚和顺式1,2,6-三甲基哌啶组成的原始催化剂体系结合使用时，产生了一种新的催化剂（催化剂A）。在这种催化剂3-酰基-1的存在下，3-恶唑烷-2-酮与环戊二烯反应，以过量的对映体形式提供内加合物。产品的绝对配置为2S，3R。另一方面，当将3-苯基乙酰丙酮（PAA）与原始催化剂体系（催化剂B）混合时，观察到对映体的选择性，并以过量的对映体获得了具有绝对构型2R，3S的内加合物。

  DOI：

  10.1016/s0040-4020(01)85657-x

文献信息

• 6-N-Linked Heterocycle-Substituted 2,3,4,5-Tetrahydro-1H-Benzo[d]Azepines as 5-Ht2c Receptor Agonists
  申请人：Briner Karin

  公开号：US20080214520A1

  公开（公告）日：2008-09-04

  The present invention provides 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines of Formula I as selective 5-HT 2C receptor agonists for the treatment of 5-HT 2C associated disorders including obesity, obsessive/compulsive disorder, depression, and anxiety: Formula (I) where: R 6 is selected from the group consisting of (a, b, c, d, e) and other substituents are as defined in the specification.

  本发明提供了Formula I的6-取代的2,3,4,5-四氢-1H-苯并[d]氮杂环庚烯作为选择性5-HT2C受体激动剂，用于治疗与5-HT2C相关的疾病，包括肥胖症、强迫症、抑郁症和焦虑症：Formula (I)其中：R6选自(a、b、c、d、e)等基团组成的群，其他取代基如规范中定义。
• Photosensitive compound
  申请人：Wako Pure Chemical Industries, Ltd.

  公开号：US05250669A1

  公开（公告）日：1993-10-05

  Photosensitive compounds having preferably a functional group such as --SO.sub.2 Cl, --SO.sub.3 H, --SO.sub.3 R, ##STR1## (R, R', R" being alkyl) on a terminal benzene or naphthalene ring connected via a methylene group and ##STR2## moiety are improved in sensitivity to light and thermal stability, and thus useful in a photo resist.

  具有偏好功能基团的光敏化合物，例如--SO.sub.2 Cl，--SO.sub.3 H，--SO.sub.3 R，##STR1##（R，R'，R"为烷基）连接通过亚甲基基团的末端苯或萘环和##STR2##基团，在光敏度和热稳定性方面得到改善，因此在光刻胶中有用。
• Synthesis and Antitumor Activity of Novel Pyrimidinyl Pyrazole Derivatives.
  作者：Hiroyuki NAITO、Masamichi SUGIMORI、Ikuo MITSUI、Yoshihide NAKAMURA、Michio IWAHANA、Mineko ISHII、Kenji HIROTANI、Eiji KUMAZAWA、Akio EJIMA

  DOI：10.1248/cpb.47.1679

  日期：——

  Novel pyrimidinyl pyrazole derivatives were synthesized and examined for cytotoxic and antitumor activity. Mannich reaction was employed to construct this scaffold. Among the compounds synthesized, a series of propene derivatives exhibited a potent cytotoxic activity against some tumor cell lines including multidrug resistant cell lines due to the overexpression of P-glycoprotein. The vinyl bond moiety in the scaffold was believed to be required for the cytotoxic activity. Among them, compound 14g, when administered intraperitoneally, showed potent antitumor activity against the malignant ascites caused by intraperitoneal inoculation of P388 cells in mice. This compound also showed high activity against a solid tumor Meth A mouse fibrosarcoma when administered both intraperitoneally and orally.

  新型的嘧啶基吡唑衍生物被合成并检测了其细胞毒性和抗肿瘤活性。通过Mannich反应构建了这一骨架。在合成的化合物中，一系列丙烯衍生物对某些肿瘤细胞系（包括由于P-糖蛋白过度表达而产生多药耐药性的细胞系）表现出强大的细胞毒活性。骨架中的乙烯键部分被认为是产生细胞毒活性的必要条件。其中，化合物14g通过腹腔给药，对小鼠因腹腔接种P388细胞引起的恶性腹水显示出强大的抗肿瘤活性。此化合物无论是腹腔注射还是口服，对Meth A小鼠纤维肉瘤这一实体瘤也显示出高活性。
• Arylsulfonylcarbamoyl-1,3-dicarbonylacyclic compounds
  申请人：Mead Johnson & Company

  公开号：US03998879A1

  公开（公告）日：1976-12-21

  A new class of arylsulfonylcarbamoyl-1,3-cyclohexanediones and arylsulfonylcarbamoyl-1,3-dicarbonylacyclic compounds are disclosed. These substances have hypoglycemic or hyperglycemic properties and are of value in controlling abnormal blood sugar levels. The arylsulfonylcarbamoyl derivatives of 1,3-dicarbonylalicyclic and acyclic compounds are prepared by reacting an arylsulfonylisocyanate with a 1,3-dicarbonylalicyclic or acyclic reactant. Typical embodiments are 2-(N-p-chlorobenzenesulfonylcarbamoyl)-5,5-dimethylcyclohexane-1,3-dione and 5-(1-ethylpropyl)-2-(N-p-chlorobenzenesulfonylcarbamoyl)-1,3-cyclohexanedi one.

  一类新的芳基磺酰脲基-1,3-环己二酮和芳基磺酰脲基-1,3-二羰基环状化合物被公开。这些物质具有降血糖或升血糖的性质，在控制异常血糖水平方面具有价值。通过将芳基磺酰异氰酸酯与1,3-二羰基环状或非环状反应物反应，制备了1,3-二羰基环状和非环状化合物的芳基磺酰脲衍生物。典型的实施例包括2-(N-对氯苯磺酰脲基)-5,5-二甲基环己烷-1,3-二酮和5-(1-乙基丙基)-2-(N-对氯苯磺酰脲基)-1,3-环己二酮。
• [EN] AZAINDAZOLES<br/>[FR] AZAINDAZOLES
  申请人：GLAX0SMITHKLINE LLC

  公开号：WO2013039988A1

  公开（公告）日：2013-03-21

  Herein are disclosed azaindazoles of formula (I), (I), where the various groups are defined herein, and which are useful for treating cancer.

  这里公开了公式(I)、(I)的氮杂吲唑，其中各团簇在本发明中定义，并且用于治疗癌症。

表征谱图