3,5-二甲基苄基溴

3,5-二甲基苄基溴 基本信息
CAS号 27129-86-8 分子式 C9H11Br
分子量 199.08800 精确质量  198.00400
PSA  0.00000 LogP  3.19830

基本信息 展开↓

CAS号:
27129-86-8
3D弹球模型:
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分子式:
C9H11Br
分子量:
199.08800
中文名称:
3,5-二甲基苄基溴
英文名称:
1-(bromomethyl)-3,5-dimethylbenzene
中文别名:
3,5-二甲基苄基溴;
3,5-二甲基溴苄;
2,3-二甲基溴苄;
3,5-二甲基苯甲基溴
英文别名:
1-(bromomethyl)-3,5-dimethylbenzene;
3,5-Dimethylbenzylbromide;
3,5-Dimethylbenzyl bromide;
3,5-Me2C6H3CH2Br;
3,5-dimethyl-1-bromomethylbenzene;
1-bromomethyl-3,5-dimethylbenzene;
1-(Bromomethyl)-3,5-dimethylbenzene
精确分子量/精确质量:
198.00400
极性分子表面积/PSA:
0.00000
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:
MFCD00013539
EINECS:
212-529-6
BRN:
1857343
InChI:
InChI=1/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3

物化性质展开↓

密度:
1.314 g/cm3
熔点:
36-40 °C
沸点:
101-103 °C (8 mmHg)
闪点:
109-110°C/14mm
折射率:
1.554
蒸汽压:
0.0934mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

如果遵照规格使用和储存则不会分解

避免接触氧化物,水分/潮湿,碱,胺,酒精

其它信息:

1.       性状: 浅黄色低熔点结晶

2.       密度(g/mL,25/4):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):36-40

5.       沸点(ºC,8mmhg):101-103

6.       沸点(ºC,5.2kPa):未确定

7.       折射率: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(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):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:未确定

安全信息展开↓

包装等级:
III
风险类别:
8
海关代码:
29036990
危险类别码:
R34
安全说明:
S45-S36/37/39-S26
危险标志:
C:Corrosive;

合成路线查看所有的合成路线

  • 108-67-8

    均三甲苯

  • ~87%

  • 27129-86-8

    3,5-二甲基苄基溴

  • 27129-87-9

    3,5-二甲基苯甲醇

  • ~61%

  • 27129-86-8

    3,5-二甲基苄基溴

  • 108-67-8

    均三甲苯

  • ~49%

  • 27129-86-8

    3,5-二甲基苄基溴

  • +

  • 576-83-0

    2-溴-1,3,5-三甲基苯

毒理性展开↓

生态数据:

对水是稍微危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 3 5-Dimethylbenzyl bromide Material Safety Data Sheet
Synonym:
CAS: 27129-86-8
Section 1 - Chemical Product   MSDS Name:3 5-Dimethylbenzyl bromide Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
27129-86-8 3,5-Dimethylbenzyl bromide 100 unlisted
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract. Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. May cause burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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:
Vacuum or sweep up material and place into a suitable disposal container. Avoid runoff into storm sewers and ditches which lead to waterways.

Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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# 27129-86-8: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 101 - 103 deg C @ 8 mmHg
Freezing/Melting Point: 38 - 40 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:
Specific Gravity/Density:
Molecular Formula: C9H11Br
Molecular Weight: 199.09

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, bases, alcohols, amines, steel.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 27129-86-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethylbenzyl bromide - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: CORROSIVE LIQUID, N.O.S.*
Hazard Class: 8
UN Number: 1760
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, N.O.S.
Hazard Class: 8
UN Number: 1760
Packing Group: II
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: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 27129-86-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 27129-86-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 27129-86-8 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:48.55

2   摩尔体积m3/mol151.4

3   等张比容(90.2K):371.5

4   表面张力dyne/cm36.1

5   极化率10-24cm319.24

计算化学数据


1.疏水参数计算参考值(XlogP):3.2

2.氢键供体数量:0

3.氢键受体数量:0

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0

7.重原子数量:10

8.表面电荷:0

9.复杂度:90.9

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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