1-(3-溴丙氧基)-4-硝基苯

1-(3-溴丙氧基)-4-硝基苯 基本信息
CAS号 13094-50-3 分子式 C9H10BrNO3
分子量 260.08500 精确质量  258.98400
PSA  55.05000 LogP  3.28180

基本信息 展开↓

CAS号:
13094-50-3
3D弹球模型:
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分子式:
C9H10BrNO3
分子量:
260.08500
中文名称:
1-(3-溴丙氧基)-4-硝基苯
英文名称:
1-(3-bromopropoxy)-4-nitrobenzene
中文别名:
1-(3-溴丙氧基)-4-硝基苯;
1-(3-苯氧基溴)-4-硝基苯;
1-(Gamma-溴丙氧基)-4-硝基苯
英文别名:
1-(3-bromopropoxy)-4-nitrobenzene;
4-(3-bromopropoxy)-nitrobenzene;
(3-Brom-propyl)-(4-nitro-phenyl)-aether;
1-(3-bromopropyloxy)-4-nitrobenzene;
(3-bromo-propyl)-(4-nitro-phenyl)-ether;
3-(4-nitrophenoxy)propyl bromide;
1-bromo-3-(4-nitrophenoxy)propane
精确分子量/精确质量:
258.98400
极性分子表面积/PSA:
55.05000
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。
InChI:
The Key: LIBYGKUWXRBMPA-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
淡黄色粉末
密度:
1.516g/cm3
熔点:
56-58ºC
沸点:
373.3ºC at 760mmHg
闪点:
179.6ºC
折射率:
1.572
蒸汽压:
1.95E-05mmHg 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):56-58

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↓

海关代码:
2909309090
危险类别码:
R36/37/38
安全说明:
36/37/39-26-22
危险标志:
Xn: Harmful;Xi: Irritant;

合成路线查看所有的合成路线

  • 905718-45-8

    (4-nitrophenyl)(phenyl)iodonium triflate

  • +

  • 627-18-9

    3-溴-1-丙醇

  • ~76%

  • 13094-50-3

    1-(3-溴丙氧基)-4-硝基苯

  • 100-02-7

    4-硝基苯酚

  • +

  • 109-64-8

    1,3-二溴丙烷

  • ~76%

  • 13094-50-3

    1-(3-溴丙氧基)-4-硝基苯

  • 66971-02-6

    3-(4-nitrophenoxy)-1-propanol

  • ~61%

  • 13094-50-3

    1-(3-溴丙氧基)-4-硝基苯

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-(5-Bromopropoxy)-4-nitrobenzene 97% Material Safety Data Sheet
Synonym:
CAS: 13094-50-3
Section 1 - Chemical Product   MSDS Name:1-(5-Bromopropoxy)-4-nitrobenzene 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13094-50-3 1-(5-Bromopropoxy)-4-nitrobenzene 97% 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. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
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:

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 foam, dry chemical, or carbon dioxide.

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.

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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13094-50-3: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 56 - 58 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: NO2C6H4O(CH2)3Br
Molecular Weight: 260.09

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13094-50-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(5-Bromopropoxy)-4-nitrobenzene - 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# 13094-50-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13094-50-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13094-50-3 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: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:56.47

2   摩尔体积m3/mol):171.4

3   等张比容90.2K):451.1

4   表面张力3.0 dyne/cm):47.9

5   极化率0.5 10-24cm3):22.38

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:3

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55

7.重原子数量:14

8.表面电荷:0

9.复杂度:175

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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