2,3-二溴代-1,3-二苯基-1-丙酮

2,3-二溴代-1,3-二苯基-1-丙酮 基本信息
CAS号 611-91-6 分子式 C15H12Br2O
分子量 368.06300 精确质量  365.92500
PSA  17.07000 LogP  4.76900

等价的CAS号:

611-91-6,16197-80-1,37887-99-3,136869-39-1

基本信息 展开↓

CAS号:
611-91-6
3D弹球模型:
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分子式:
C15H12Br2O
分子量:
368.06300
中文名称:
2,3-二溴代-1,3-二苯基-1-丙酮
英文名称:
2,3-Dibromo-3-phenylpropiophenone
中文别名:
2,3-二溴代-1,3-二苯基-1-丙酮;
2,3-二溴-3-苯基苯丙酮;
二溴化苯乙烯基苯基酮
英文别名:
2,3-Dibromo-3-phenylpropiophenone;
2,3-dibromo-1,3-diphenylpropan-1-one
精确分子量/精确质量:
365.92500
极性分子表面积/PSA:
17.07000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
210-282-9
InChI:
The Key: LYAGBKGGYRLVTR-KBPBESRZSA-N

物化性质展开↓

密度:
1.631g/cm3
熔点:
156ºC
沸点:
411.5ºC at 760 mmHg
闪点:
104.7ºC
折射率:
1.635

安全信息展开↓

危险类别码:
R34
安全说明:
45-36/37/39-26

合成路线查看所有的合成路线

  • 94-41-7

    苯亚甲基苯乙酮

  • ~95%

  • 611-91-6

    2,3-二溴代-1,3-二苯基-1-丙酮

  • 614-47-1

    反式-查耳酮

  • ~64%

  • 611-91-6

    2,3-二溴代-1,3-二苯基-1-丙酮

  • 94-41-7

    苯亚甲基苯乙酮

  • ~3%

  • 611-91-6

    2,3-二溴代-1,3-二苯基-1-丙酮

  • +

  • 81633-02-5

    2-bromo-3-hydroxy-1,3-diphenylpropan-1-one

MSDS 展开↓

Name: 2 3-Dibromo-3-phenylpropiophenone 98% Material Safety Data Sheet
Synonym: Benzalacetophenone dibromid
CAS: 611-91-6
Section 1 - Chemical Product   MSDS Name:2 3-Dibromo-3-phenylpropiophenone 98% Material Safety Data Sheet
Synonym:Benzalacetophenone dibromid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
611-91-6 2,3-Dibromo-3-phenylpropiophenone 98% 210-282-9
Hazard Symbols: XI
Risk Phrases: 36/37/38

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.

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.

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.

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.

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.

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# 611-91-6: 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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 156 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: Negligible.
Specific Gravity/Density:
Molecular Formula: C15H12Br2O
Molecular Weight: 368.07

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials, direct sunlight..
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 611-91-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3-Dibromo-3-phenylpropiophenone - 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: 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# 611-91-6: No information available.
Canada
CAS# 611-91-6 is listed on Canada's NDSL List.
CAS# 611-91-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 611-91-6 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):4.7

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:4

5.互变异构体数量:2

6.拓扑分子极性表面积:17.1

7.重原子数量:18

8.表面电荷:0

9.复杂度:268

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:2

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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