(S)-3-溴-alpha-甲基苄醇

(S)-3-溴-alpha-甲基苄醇 基本信息
CAS号 134615-22-8 分子式 C8H9BrO
分子量 201.06000 精确质量  199.98400
PSA  20.23000 LogP  2.50240

等价的CAS号:

52780-14-0,64382-14-5,134615-22-8,134615-24-0

基本信息 展开↓

CAS号:
134615-22-8
3D弹球模型:
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分子式:
C8H9BrO
分子量:
201.06000
中文名称:
(S)-3-溴-alpha-甲基苄醇
英文名称:
(1S)-1-(3-bromophenyl)ethanol
中文别名:
(S)-3-溴-alpha-甲基苄醇;
(S)-1-(3-溴苯基)乙醇;
(S)-3-溴-ALPHA-甲基苄醇
英文别名:
(1S)-1-(3-bromophenyl)ethanol;
SC1263;
(S)-1-(3-Bromophenyl)ethanol
精确分子量/精确质量:
199.98400
极性分子表面积/PSA:
20.23000
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:
MFCD06201859
InChI:
InChI=1/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m0/s1

物化性质展开↓

外观与性状:
透明无色液体
密度:
1.47g/cm3
沸点:
264.2ºC at 760mmHg
闪点:
113.6ºC
折射率:
1.572
蒸汽压:
0.00495mmHg at 25°C
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:无色液体

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):无可用

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:无可用

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
S26-S36-S37-S39
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

  • 52780-14-0

    1-(3-溴苯基)乙醇

  • ~86%

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  • 134615-22-8

    (S)-3-溴-alpha-甲基苄醇

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    3-溴代苯乙酮

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    异丙醇

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    丙酮

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: (S)-3-Bromo-alpha-methylbenzyl alcohol 95% (98% e.e.) Material Safety Data Sheet
Synonym: (S)-1-(3-Bromophenyl)ethano
CAS: 134615-22-8
Section 1 - Chemical Product   MSDS Name:(S)-3-Bromo-alpha-methylbenzyl alcohol 95% (98% e.e.) Material Safety Data Sheet
Synonym:(S)-1-(3-Bromophenyl)ethano

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
134615-22-8 (S)-3-Bromo-alpha-methylbenzyl alcohol 95% 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.
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:
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# 134615-22-8: 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: Clear liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H9BrO
Molecular Weight: 201.06

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: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 134615-22-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(S)-3-Bromo-alpha-methylbenzyl alcohol - 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# 134615-22-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 134615-22-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 134615-22-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:45.03

2、   摩尔体积(m3/mol):136.6

3、   等张比容(90.2K):349.7

4、   表面张力(dyne/cm):42.8

5、   极化率10-24cm3):17.85

计算化学数据


1.疏水参数计算参考值(XlogP):2.1

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:10

8.表面电荷:0

9.复杂度:105

10.同位素原子数量:0

11.确定原子立构中心数量:1

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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