2-溴-4,5-二氯咪唑

2-溴-4,5-二氯咪唑 基本信息
CAS号 16076-27-0 分子式 C3HBrCl2N2
分子量 215.86300 精确质量 　213.87000
PSA 　28.68000 LogP 　2.47900
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
16076-27-0
3D弹球模型：
立即前往扯扯看
分子式：
C3HBrCl2N2
分子量：
215.86300
中文名称：
2-溴-4,5-二氯咪唑
英文名称：
2-Bromo-4,5-dichloro-1H-imidazole
中文别名：
2-溴-4,5-二氯咪唑;
2-溴-4,5-二氯-1H-咪唑
英文别名：
2-Bromo-4,5-dichloro-1H-imidazole;
Imidazole,2-bromo-4,5-dichloro;
Imidazole,5-dichloro;
1H-Imidazole,2-bromo-4,5-dichloro;
2-Brom-4,5-dichlorimidazol;
2-Bromo-4,5-dichloroimidazole;
2-bromo-4,5-dichloro-imidazole
精确分子量/精确质量：
213.87000
极性分子表面积/PSA：
28.68000
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：
MFCD00067894
EINECS：
000-000-0
PubChem：
24879054
BRN：
606732
InChI：
InChI=1/C3HBrCl2N2/c4-3-7-1(5)2(6)8-3/h(H,7,8)

生产制备方法及用途展开↓

制备方法

用作医药中间体

用途简介

用途

用作医药中间体

物化性质展开↓

外观与性状：
白色晶体或粉末
密度：
2.135 g/cm3
熔点：
223 °C (dec.)(lit.)
沸点：
350.8ºC at 760 mmHg
闪点：
166ºC
折射率：
1.636
蒸汽压：
4.29E-05mmHg at 25°C
其它信息：

1. 性状：白色结晶或粉末

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）：223

5. 沸点（ºC,常压）：未确定

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↓

海关代码：
2933290090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/21/22;R36/37/38
安全说明：
S26-S36-S36/37/39
RTECS号：
NI3517500
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。
S36:穿戴合适的防护服装。
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

  • 15965-30-7

    4,5-二氯咪唑

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    ~71%

  • 16076-27-0

    2-溴-4,5-二氯咪唑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NI3517500
CHEMICAL NAME :
Imidazole, 2-bromo-4,5-dichloro-
CAS REGISTRY NUMBER :
16076-27-0
BEILSTEIN REFERENCE NO. :
0606732
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C3-H-Br-Cl2-N2
MOLECULAR WEIGHT :
215.87
WISWESSER LINE NOTATION :
T5M CNJ BE DG EG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#05098
毒理学数据：

急性毒性：大鼠静脉LD5：10 mg/kg

MSDS 展开↓

Name: 2-Bromo-4 5-dichloro-1h-imidazole 97% Material Safety Data Sheet
Synonym:
CAS: 16076-27-0
Section 1 - Chemical Product   MSDS Name:2-Bromo-4 5-dichloro-1h-imidazole 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
16076-27-0 2-Bromo-4,5-dichloro-1H-imidazole 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. 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:
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:
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# 16076-27-0: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 215 - 216 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: C3HBrCl2N2
Molecular Weight: 216
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids, oxidizing agents, reducing agents, acid chlorides, bases.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 16076-27-0: NI3517500 LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-4,5-dichloro-1H-imidazole - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin 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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 16076-27-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16076-27-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16076-27-0 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：2933290090

概述：
2933290090. 其他结构含非稠合咪唑环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

 

分子性质数据：

1、   摩尔折射率：36.25

2、   摩尔体积（m3/mol）：101.0

3、   等张比容（90.2K）：283.2

4、   表面张力（dyne/cm）：61.7

5、   极化率（10-24cm3）：14.37

 

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:1

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积28.7

7.重原子数量:8

8.表面电荷:0

9.复杂度:91.4

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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