1-(5-溴-2-羟基苯基)-3-苯基-1,3-丙二酮

1-(5-溴-2-羟基苯基)-3-苯基-1,3-丙二酮 基本信息
CAS号 5067-24-3 分子式 C15H11BrO3
分子量 319.15000 精确质量  317.98900
PSA  54.37000 LogP  3.61040

基本信息 展开↓

CAS号:
5067-24-3
3D弹球模型:
立即前往扯扯看
分子式:
C15H11BrO3
分子量:
319.15000
中文名称:
1-(5-溴-2-羟基苯基)-3-苯基-1,3-丙二酮
英文名称:
1-(5-Bromo-2-hydroxyphenyl)-3-phenyl-1,3-propanedione
中文别名:
1-(5-溴-2-羟基苯基)-3-苯基-1,3-丙二酮;
1-(5-溴代-2-羟基苯基)-3-苯基-1,3-丙二酮
英文别名:
1-(5-Bromo-2-hydroxyphenyl)-3-phenyl-1,3-propanedione;
1-(5-bromo-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
精确分子量/精确质量:
317.98900
极性分子表面积/PSA:
54.37000
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。
贝尔斯坦号/MDL:
MFCD00209552
PubChem:
24866143
InChI:
The Key: QKZDINXTJFUKGF-UHFFFAOYSA-N

物化性质展开↓

密度:
1.554g/cm3
熔点:
100-103ºC(lit.)
沸点:
480.5ºC at 760mmHg
闪点:
244.4ºC
折射率:
1.671
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

常温常压下稳定,避免与不相容材料接触。
与强氧化剂反应。

其它信息:

1.      性状:黄色结晶性粉末

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):100-103

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,20mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(mPa,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:不溶于水

安全信息展开↓

海关代码:
2914700090
危险类别码:
36/37/38
安全说明:
26-36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi

合成路线查看所有的合成路线

  • 4010-28-0

    4010-28-0

  • ~85%

  • 5067-24-3

    1-(5-溴-2-羟基苯基)-3-苯基-1,3-丙二酮

  • 1450-75-5

    2′-羟基-5′-溴苯乙酮

  • +

  • 75-36-5

    乙酰氯

  • 5067-24-3

    1-(5-溴-2-羟基苯基)-3-苯基-1,3-丙二酮

  • 98-88-4

    苯甲酰氯

  • 5067-24-3

    1-(5-溴-2-羟基苯基)-3-苯基-1,3-丙二酮

MSDS 展开↓

Name: 1-(5-Bromo-2-hydroxyphenyl)-3-phenyl-1 3-propanedione Material Safety Data Sheet
Synonym: None Known
CAS: 5067-24-3
Section 1 - Chemical Product   MSDS Name:1-(5-Bromo-2-hydroxyphenyl)-3-phenyl-1 3-propanedione Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5067-24-3 1-(5-Bromo-2-hydroxyphenyl)-3-phenyl-1 98 unlisted
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. May cause chemical conjunctivitis.
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:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 5067-24-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 100 - 103 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C15H11BrO3
Molecular Weight: 319.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
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# 5067-24-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(5-Bromo-2-hydroxyphenyl)-3-phenyl-1,3-propanedione - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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# 5067-24-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5067-24-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5067-24-3 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2914700090

概述:
2914700090 其他酮及醌的卤化、磺化衍生物(包括硝化和亚硝化衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1   摩尔折射率:75.45

2   摩尔体积(m3/mol):211.4

3   等张比容(90.2K):578.4

4   表面张力(dyne/cm):55.9

5   极化率(10-24cm3):29.91

计算化学数据


1.疏水参数计算参考值(XlogP):4

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:11

6.拓扑分子极性表面积54.4

7.重原子数量:19

8.表面电荷:0

9.复杂度:336

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:0

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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