5-氨基-3-苯基-1,2,4-噻重氮

5-氨基-3-苯基-1,2,4-噻重氮 基本信息
CAS号 17467-15-1 分子式 C8H7N3S
分子量 177.22600 精确质量  177.03600
PSA  80.04000 LogP  2.36850

基本信息 展开↓

CAS号:
17467-15-1
3D弹球模型:
立即前往扯扯看
分子式:
C8H7N3S
分子量:
177.22600
中文名称:
5-氨基-3-苯基-1,2,4-噻重氮
英文名称:
3-phenyl-1,2,4-thiadiazol-5-amine
中文别名:
5-氨基-3-苯基-1,2,4-噻重氮;
3-苯基-1,2,4-噻二唑-5-胺
英文别名:
3-phenyl-1,2,4-thiadiazol-5-amine;
5-Amino-3-phenyl-1,2,4-thiadiazole;
3-Phenyl-[1,2,4]thiadiazol-5-ylamin;
1,2,4-Thiadiazol-5-amine,3-phenyl;
3-phenyl-[1,2,4]thiadiazol-5-ylamine;
EINECS 241-485-0;
3-phenyl-5-amino-1,2,4-thiadiazole;
3-Phenyl-5-aminothiadiazole;
2-amino-4-phenyl-1,3,5-thiadiazole
精确分子量/精确质量:
177.03600
极性分子表面积/PSA:
80.04000
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:
MFCD00003159
EINECS:
241-485-0
InChI:
InChI=1/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)

物化性质展开↓

外观与性状:
淡褐色细结晶粉末
密度:
1.333g/cm3
熔点:
152-156 °C
沸点:
359ºC at 760mmHg
闪点:
170.9ºC
折射率:
1.669
蒸汽压:
2.45E-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):152-156

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:
2934999090
危险类别码:
R36/37/38
安全说明:
S36/37/39-S26-S22
安全标志:
S22:不要吸入粉尘。
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: Harmful;Xi: Irritant;

合成路线查看所有的合成路线

  • 1101173-93-6

    3-溴-1,2,4-噻二唑-5-胺

  • +

  • 98-80-6

    苯硼酸

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  • 17467-15-1

    5-氨基-3-苯基-1,2,4-噻重氮

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  • 333-20-0

    硫氰酸钾

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    5-氨基-3-苯基-1,2,4-噻重氮

  • 333-20-0

    硫氰酸钾

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    苄脒盐酸盐

  • 17467-15-1

    5-氨基-3-苯基-1,2,4-噻重氮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XI2897000
CHEMICAL NAME :
1,2,4-Thiadiazol-5-amine, 3-phenyl-
CAS REGISTRY NUMBER :
17467-15-1
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H7-N3-S

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - quail
DOSE/DURATION :
75 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EESADV Ecotoxicology and Environmental Safety. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1977- Volume(issue)/page/year: 6,149,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - wild bird species
DOSE/DURATION :
56200 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AECTCV Archives of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 070944) V.1- 1973- Volume(issue)/page/year: 12,355,1983
毒理学数据:

1
试验方法:口服
摄入剂量: 75毫克/千克
测试对象:鸟-鹌鹑
毒性类型:急性
毒性作用:详细的毒副作用没有报告以外的其他致死剂量值
2

试验方法:口服
摄入剂量: 56200微克/千克
测试对象:鸟类-野生鸟类
毒性类型:急性
毒性作用:详细的毒副作用没有报告以外的其他致死剂量值

生态数据:

 

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 5-Amino-3-Phenyl-1 2 4-Thiadiazole 99% Material Safety Data Sheet
Synonym: 3-Phenyl-1,2,4-Thiadiazol-5-Amin
CAS: 17467-15-1
Section 1 - Chemical Product   MSDS Name:5-Amino-3-Phenyl-1 2 4-Thiadiazole 99% Material Safety Data Sheet
Synonym:3-Phenyl-1,2,4-Thiadiazol-5-Amin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17467-15-1 5-Amino-3-Phenyl-1,2,4-Thiadiazole 99 241-485-0
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. 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. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. 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. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

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# 17467-15-1: 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 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: Crystalline powder
Color: slightly brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 152.00 - 156.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7N3S
Molecular Weight: 177.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 17467-15-1: XI2897000 LD50/LC50:
Not available.
Carcinogenicity:
5-Amino-3-Phenyl-1,2,4-Thiadiazole - 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
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 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 17467-15-1: 2
Canada
CAS# 17467-15-1 is listed on Canada's NDSL List.
CAS# 17467-15-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17467-15-1 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 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
摘要/Summary:
2934999090. other heterocyclic compounds. 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


1   摩尔折射率:49.64

2   摩尔体积m3/mol):132.9

3   等张比容90.2K):377.9

4   表面张力3.0 dyne/cm):65.3

5   极化率0.5 10-24cm3):19.68

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:4

4.可旋转化学键数量:1

5.互变异构体数量:3

6.拓扑分子极性表面积80

7.重原子数量:12

8.表面电荷:0

9.复杂度:147

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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