2-(五甲基苯甲酰)苯甲酸 | 111385-66-1

• 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: 2-(五甲基苯甲酰)苯甲酸
• 中文别名: 2-(2,3,4,5,6-五甲基苯甲酰基)苯甲酸
• 英文名称: 2-Pentamethylbenzoyl-benzoesaeure
• 英文别名: 2-(2,3,4,5,6-Pentamethylbenzoyl)benzoic acid
• CAS: 111385-66-1
• 化学式: C₁₉H₂₀O₃
• mdl: MFCD00051629
• 分子量: 296.366
• InChiKey: DQCUMOMIHACOJZ-UHFFFAOYSA-N

物化性质

• 熔点：
  282-284°C
• 沸点：
  493.3±45.0 °C(Predicted)
• 密度：
  1.133±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.263
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2918300090

SDS

Name:	2-(2 3 4 5 6-Pentamethylbenzoyl)benzoic acid 97% Material Safety Data Sheet
Synonym:
CAS:	111385-66-1

Section 1 - Chemical Product MSDS Name:2-(2 3 4 5 6-Pentamethylbenzoyl)benzoic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
111385-66-1	2-(2,3,4,5,6-Pentamethylbenzoyl)benzoi	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
Vacuum or sweep up material and place into a suitable disposal 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# 111385-66-1: 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: Solid
Color: white crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 284 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: C19H20O3
Molecular Weight: 296

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 111385-66-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(2,3,4,5,6-Pentamethylbenzoyl)benzoic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
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# 111385-66-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 111385-66-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 111385-66-1 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：

  2-(五甲基苯甲酰)苯甲酸 生成 1,2,3,4-tetramethyl-9,10-anthraquinone
  参考文献：
  名称：

  Cyclisierung聚烷基化邻苯甲酰基苯甲酰胺†

  摘要：

  通过分子内FRIEDEL-CRAFTS酰氯的分子内FRIEDEL-CRAFTS反应使邻五戊基苯甲酰基-苯甲酸环化，生成了两种化合物的混合物，经化学和光谱法鉴定为1,2,3,4-四乙基蒽醌和10-甲基-5,6分别是，7，8，4-四乙基蒽-1-羧酸。

  DOI：

  10.1002/hlca.19620450123
• 作为产物：
  描述：

  苯酐 、 六甲基苯 在 三氯化铝 、 1,1,2,2-四氯乙烷 作用下， 生成 2-(五甲基苯甲酰)苯甲酸
  参考文献：
  名称：

  用于了解六烷基苯。第一次沟通。六乙基和六甲基苯的FRIEDEL-CRAFTS反应异常

  摘要：

  在六乙基和六甲基苯中观察到异常类型的FRIEDEL-CRAFTS反应。用许多酰氯和γ-二羧酸酐，反应通过消除烷基而进行，分别产生相应的五烷基苯基酮和γ-五烷基苯甲酰基酸。

  DOI：

  10.1002/hlca.19600430604

文献信息

• SALTS OF PAROXETINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1091958A1

  公开（公告）日：2001-04-18
• OXADIAZOLE, THIADIAZOLE AND TRIAZOLE DERIVATIVES AND COMBINATORIAL LIBRARIES THEREOF
  申请人：TREGA BIOSCIENCES, INC.

  公开号：EP1126833A2

  公开（公告）日：2001-08-29
• EP1126833A4
  申请人：——

  公开号：EP1126833A4

  公开（公告）日：2004-09-08
• US6291442B1
  申请人：——

  公开号：US6291442B1

  公开（公告）日：2001-09-18
• [EN] SALTS OF PAROXETINE<br/>[FR] SELS DE PAROXETINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2000001692A1

  公开（公告）日：2000-01-13

  Piperidine compounds, processes for preparing them, pharmaceutical compositions comprising them and their use in therapy are disclosed.