4'-溴苯丙酮

4'-溴苯丙酮 基本信息
CAS号 10342-83-3 分子式 C9H9BrO
分子量 213.07100 精确质量  211.98400
PSA  17.07000 LogP  3.04180

基本信息 展开↓

CAS号:
10342-83-3
3D弹球模型:
立即前往扯扯看
分子式:
C9H9BrO
分子量:
213.07100
中文名称:
4'-溴苯丙酮
英文名称:
4'-Bromopropiophenone
中文别名:
4'-溴苯丙酮;
对溴苯丙酮
英文别名:
4'-Bromopropiophenone;
4-Bromophenyl Ethyl Ketone;
4′-Bromopropiophenone;
1-(4-Bromophenyl)propan-1-one;
4'-BroMopropiophenone;
1-(4-bromophenyl)propan-1-one
精确分子量/精确质量:
211.98400
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。
贝尔斯坦号/MDL:
MFCD00000106
EINECS:
233-745-7
PubChem:
24892033
BRN:
1210311
InChI:
InChI=1/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

物化性质展开↓

外观与性状:
白色至淡黄色结晶粉末
密度:
1.386 g/cm3
熔点:
45-47 °C(lit.)
沸点:
138-140 °C14 mm Hg(lit.)
闪点:
>230 °F
折射率:
1.545
蒸汽压:
0.00913mmHg at 25°C
存储条件/存储方法:

密封于阴凉干燥处。

稳定性相关:

遵照规格使用和储存则不会分解。

 

其它信息:

1.       性状:白色结晶粉末。

2.       密度(g/mL,25/4): 无可用

3.       相对蒸汽密度(g/mL,空气=1): 无可用

4.       熔点(ºC):45-47

5.       沸点(ºC,常压):138-140

6.       沸点(ºC,5.2kPa): 无可用

7.       折射率: 无可用

8.       闪点(ºC): 无可用

9.       比旋光度(º): 无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:不溶于水。

安全信息展开↓

海关代码:
2914399090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S37/39
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。
危险标志:
Xi:Irritant

合成路线查看所有的合成路线

  • 58824-56-9

    (+/-)-1-(4'-bromophenyl)prop-2-en-1-ol

  • ~99%

  • 10342-83-3

    4'-溴苯丙酮

  • 115943-57-2

    1-bromo-4-(1,1-dimethoxypropyl)benzene

  • ~92%

  • 10342-83-3

    4'-溴苯丙酮

  • +

  • 115943-61-8

    4-bromophenyl 1-iodoethyl ketone

  • 586-75-4

    4-溴苯甲酰氯

  • ~90%

  • 10342-83-3

    4'-溴苯丙酮

化学图谱

  1. 4'-溴苯丙酮质谱(MS)

  2. 4'-溴苯丙酮核磁图(13CNMR)

  3. 4'-溴苯丙酮核磁图(1HNMR)

  4. 4'-溴苯丙酮红外图谱(IR1)

  5. 4'-溴苯丙酮红外图谱(IR2)

  6. 4'-溴苯丙酮红外图谱(IR3)

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毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 4 -Bromopropiophenone 97% Material Safety Data Sheet
Synonym: None Known
CAS: 10342-83-3
Section 1 - Chemical Product   MSDS Name:4 -Bromopropiophenone 97% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
10342-83-3 4'-Bromopropiophenone 97% 233-745-7
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. 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.
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:

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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 10342-83-3: 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: moist, white to off-white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 138 - 140 deg C @ 14.00mmHg
Freezing/Melting Point: 45.00 - 47.00 deg C
Autoignition Temperature: Not applicable.
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:
Molecular Formula: C9H9BrO
Molecular Weight: 213.07

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, reducing agents, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 10342-83-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4'-Bromopropiophenone - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 10342-83-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 10342-83-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 10342-83-3 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:2914399090

概述:
2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 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:
2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . 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:48.60

2、   摩尔体积(cm3/mol):153.6

3、   等张比容(90.2K):382.7

4、   表面张力(dyne/cm):38.4

5、   极化率10-24cm3):19.26

计算化学数据


1.疏水参数计算参考值(XlogP):无

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:2

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:11

8.表面电荷:0

9.复杂度:137

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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