1-(3-溴丙氧基)-2-甲基苯

1-(3-溴丙氧基)-2-甲基苯 基本信息
CAS号 50912-60-2 分子式 C10H13BrO
分子量 229.11400 精确质量  228.01500
PSA  9.23000 LogP  3.15880

基本信息 展开↓

CAS号:
50912-60-2
3D弹球模型:
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分子式:
C10H13BrO
分子量:
229.11400
中文名称:
1-(3-溴丙氧基)-2-甲基苯
英文名称:
1-(3-BROMOPROPOXY)-2-METHYLBENZENE
中文别名:
1-(3-溴丙氧基)-2-甲基苯;
1-(3-溴丙氧基)-2-甲苯
英文别名:
1-(3-BROMOPROPOXY)-2-METHYLBENZENE;
1-(3-Bromopropoxy)-2-methylbenzene;
3-bromopropyl 2-methylphenyl ether
精确分子量/精确质量:
228.01500
极性分子表面积/PSA:
9.23000
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:
MFCD02030876
InChI:
The Key: KZZRSCSVGUOXKY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.302g/cm3
沸点:
282.7ºC at 760mmHg
闪点:
111.9ºC
折射率:
1.534
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.      性状:无可用

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):无可用

5.      沸点(ºC,常压):140-146/18mmHg

6.      沸点(ºC,5.2kPa):无可用

7.      折射率:无可用

8.      闪点(ºC):150

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:无可用

安全信息展开↓

海关代码:
2909309090
危险类别码:
36/37/38-20/22
安全说明:
37/39-26
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:
Xn

合成路线查看所有的合成路线

  • 95-48-7

    2-甲酚

  • +

  • 109-64-8

    1,3-二溴丙烷

  • ~45%

  • 50912-60-2

    1-(3-溴丙氧基)-2-甲基苯

  • 109-64-8

    1,3-二溴丙烷

  • +

  • 4549-72-8

    4-硝基苯甲基 4-甲基苯磺酸酯

  • 50912-60-2

    1-(3-溴丙氧基)-2-甲基苯

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 1-(3-Bromopropoxy)-2-methylbenzene Material Safety Data Sheet
Synonym:
CAS: 50912-60-2
Section 1 - Chemical Product   MSDS Name:1-(3-Bromopropoxy)-2-methylbenzene Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
50912-60-2 1-(3-Bromopropoxy)-2-methylbenzene unlisted
Hazard Symbols: XN
Risk Phrases: 20/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation and if swallowed. 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:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 50912-60-2: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 140 - 146 deg C @18mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 150 deg C ( 302.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: >150 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H13BrO
Molecular Weight: 229.12

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, hydrogen bromide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 50912-60-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3-Bromopropoxy)-2-methylbenzene - 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: XN
Risk Phrases:
R 20/22 Harmful by inhalation and if swallowed.
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# 50912-60-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 50912-60-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 50912-60-2 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:2909309090

概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。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
摘要/Summary:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives 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:54.75

2  摩尔体积m3/mol175.9

3  等张比容(90.2K):433.2

4  表面张力dyne/cm36.8

5  极化率10-24cm321.70

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:4

5.互变异构体数量:无

6.拓扑分子极性表面积9.2

7.重原子数量:12

8.表面电荷:0

9.复杂度:116

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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