氯化新四唑

氯化新四唑 基本信息
CAS号 298-95-3 分子式 C38H28Cl2N8
分子量 667.58900 精确质量  666.18100
PSA  69.18000 LogP  0.41040

基本信息 展开↓

CAS号:
298-95-3
分子式:
C38H28Cl2N8
分子量:
667.58900
中文名称:
氯化新四唑
英文名称:
Neotetrazolium chloride
中文别名:
氯化新四唑;
3,3'-(4,4'-联苯撑)双(2,5-联苯-2H-四氯化唑);
新四氮唑
英文别名:
Neotetrazolium chloride;
NTC;
6-nitrobenzylalcohol;
NEOT;
TETRAZOLIUM PURPLE;
TETRAZOLE PURPLE;
NTMF;
NEOTETRAZOLIUM BLUE;
neotetrazolium
精确分子量/精确质量:
666.18100
极性分子表面积/PSA:
69.18000
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。
EINECS:
206-070-0

物化性质展开↓

外观与性状:
赭色-黄色至黄色-棕色粉末
熔点:
230ºC (dec.)(lit.)
存储条件/存储方法:

一、贮存

2-8°储存。

其它信息:

一、物性数据

性状:不可用

密度(g/mL,25/4): 不可用

相对蒸汽密度(g/mL,空气=1)不可用

熔点(ºC):230

沸点(ºC,常压):不可用

沸点(ºC,5.2kPa): 不可用

折射率: 不可用

闪点(ºC): 不可用

比旋光度(º): 不可用

自燃点或引燃温度(ºC): 不可用

蒸气压(kPa,25ºC): 不可用

饱和蒸气压(kPa,60ºC): 不可用

燃烧热(KJ/mol):不可用

临界温度(ºC): 不可用

临界压力(KPa): 不可用

油水(辛醇/水)分配系数的对数值:不可用 

爆炸上限(%,V/V):不可用

爆炸下限(%,V/V): 不可用

溶解性:溶于甲醇

 

安全信息展开↓

危险类别码:
R22
安全说明:
24/25-36
危险标志:
Xn

化学图谱

  1. 氯化新四唑红外图谱(IR1)

  2. 氯化新四唑红外图谱(IR2)

  3. 氯化新四唑核磁图(1HNMR)

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毒理性展开↓

毒理学数据:

二、毒理学数据:

急性毒性:不可用 。

 

生态数据:

三、生态学数据:

1、其它有害作用: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: 3 3 -(4 4 -Biphenylene)bis(2 5-diphenyl-2H-tetrazolium chloride) 95% Material Safety Data Sheet
Synonym: Neotetrazolium chloride
CAS: 298-95-3
Section 1 - Chemical Product   MSDS Name:3 3 -(4 4 -Biphenylene)bis(2 5-diphenyl-2H-tetrazolium chloride) 95% Material Safety Data Sheet
Synonym:Neotetrazolium chloride

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
298-95-3 3,3'-(4,4'-Biphenylene)bis(2,5-dipheny 95 206-070-0
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Light sensitive.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
No data found on whether or not this chemical would be likely to cause an allergic skin reaction.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

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.
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. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Store protected from light.

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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 298-95-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: Powder
Color: beige to brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 230 deg C (dec)
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 230 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C38H28Cl2N8
Molecular Weight: 667.59

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. May discolor on exposure to light.
Conditions to Avoid:
Light, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 298-95-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,3'-(4,4'-Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chloride) - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 298-95-3: No information available.
Canada
CAS# 298-95-3 is listed on Canada's NDSL List.
CAS# 298-95-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 298-95-3 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

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:4

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积51.2

7.重原子数量:48

8.表面电荷:2

9.复杂度:836

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:3

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