4‘-苄氧基苯丙酮

4‘-苄氧基苯丙酮 基本信息
CAS号 4495-66-3 分子式 C16H16O2
分子量 240.29700 精确质量  240.11500
PSA  26.30000 LogP  3.85830

基本信息 展开↓

CAS号:
4495-66-3
3D弹球模型:
立即前往扯扯看
分子式:
C16H16O2
分子量:
240.29700
中文名称:
4‘-苄氧基苯丙酮
英文名称:
4-Benzyloxypropiophenone
中文别名:
4‘-苄氧基苯丙酮;
4-苄氧基苯丙酮;
4’-(Benzyloxy)propiophenone
英文别名:
4-Benzyloxypropiophenone;
4-BENZYLOXYPROPIOPHENONE;
4′-Benzyloxypropiophenone;
1-(4-phenylmethoxyphenyl)propan-1-one
精确分子量/精确质量:
240.11500
极性分子表面积/PSA:
26.30000
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:
MFCD00009311
EINECS:
224-788-2
BRN:
2271608
InChI:
InChI=1/C16H16O2/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

生产制备方法及用途展开↓

制备方法


利托君的中间体。

用途简介


用途


利托君的中间体。

物化性质展开↓

外观与性状:
灰白色至淡米色粉末
密度:
1.081 g/cm 3
熔点:
99-102 °C
沸点:
391ºC at 760 mmHg
闪点:
174.4ºC
折射率:
1.562
存储条件/存储方法:

 避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定,结晶。熔点100-102

其它信息:

1.       性状:白色粉末

2.       密度(g/ml,20°C):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):100-102

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,13mmHg):不确定

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,20ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

海关代码:
2914509090
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 100-39-0

    溴化苄

  • +

  • 70-70-2

    4-羟基苯丙酮

  • ~98%

  • 4495-66-3

    4‘-苄氧基苯丙酮

  • 87030-16-8

    (E)-(benzyloxy)-4-(3-chloroprop-1-enyl)benzene

  • ~86%

  • 4495-66-3

    4‘-苄氧基苯丙酮

  • 56-93-9

    苄基三甲基氯化铵

  • +

  • 70-70-2

    4-羟基苯丙酮

  • ~74%

  • 4495-66-3

    4‘-苄氧基苯丙酮

  • +

  • 121-97-1

    4'-甲氧基苯丙酮

化学图谱

  1. 4-苄氧基苯丙酮红外图谱(IR1)

  2. 4-苄氧基苯丙酮红外图谱(IR2)

  3. 4-苄氧基苯丙酮核磁图(13CNMR)

  4. 4-苄氧基苯丙酮质谱(MS)

  5. 4-苄氧基苯丙酮核磁图(1HNMR)

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毒理性展开↓

毒理学数据:

主要的刺激性影响

在皮肤上面:可能引起发炎

   在眼睛上面:可能引起发炎

致敏作用:没有已知的敏化影响

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 -Benzyloxypropiophenone 99% Material Safety Data Sheet
Synonym: None known
CAS: 4495-66-3
Section 1 - Chemical Product   MSDS Name:4 -Benzyloxypropiophenone 99% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4495-66-3 4'-Benzyloxypropiophenone 99 224-788-2
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.
Extinguishing Media:
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# 4495-66-3: 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:
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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: slightly beige
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 100.00 - 102.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C16H16O2
Molecular Weight: 240.30

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4495-66-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4'-Benzyloxypropiophenone - 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# 4495-66-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4495-66-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4495-66-3 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:2914509090

概述:
2914509090 含其他含氧基的酮. 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:2914509090 other ketones with other oxygen function VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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:72.07

2、   摩尔体积(m3/mol):222.1

3、   等张比容(90.2K):561.0

4、   表面张力(dyne/cm):40.6

5、   极化率10-24cm3):28.57

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:2

4.可旋转化学键数量:5

5.互变异构体数量:2

6.拓扑分子极性表面积26.3

7.重原子数量:18

8.表面电荷:0

9.复杂度:248

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

上下游相关产品

上游产品

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  • 100-39-0

    溴化苄

  • 70-70-2

    4-羟基苯丙酮

  • 87030-16-8

    (E)-(benzyloxy)-4-(3-chloroprop-1-enyl)benzene

  • 56-93-9

    苄基三甲基氯化铵

  • 100-44-7

    苄基氯

下游产品

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  • 111000-54-5

    2-chloro-1-(4-phenylmethoxyphenyl)propan-1-one

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    4’-苯甲氧基-2-溴苯丙酮

  • 198479-82-2

    ethyl 2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetate

  • 198479-63-9

    3-甲基-5-苄氧基-2-(4-苄氧基苯基)-1H-吲哚

  • 198481-32-2

    1-[[4-[2-(氮杂环庚烷-1-基)乙氧基]苯基]甲基]-2-(4-羟基苯基)-3-甲基-吲哚-5-醇

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