酚二唑

酚二唑 基本信息
CAS号 1008-65-7 分子式 C8H6N2O2
分子量 162.14500 精确质量  162.04300
PSA  59.15000 LogP  1.44220

基本信息 展开↓

CAS号:
1008-65-7
3D弹球模型:
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分子式:
C8H6N2O2
分子量:
162.14500
中文名称:
酚二唑
英文名称:
2-(1,3,4-Oxadiazol-2-yl)Phenol
中文别名:
酚二唑;
2-(1,3,4-二唑-2-基)苯酚;
2-(1,3,4-二唑基)苯酚
英文别名:
2-(1,3,4-Oxadiazol-2-yl)Phenol;
2-(1,3,4-OXADIAZOL-2-YL)PHENOL;
2-(1,3,4-Oxadiazol-2-yl)phenol
精确分子量/精确质量:
162.04300
极性分子表面积/PSA:
59.15000
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:
MFCD00020713
InChI:
The Key: OINXXHYENYVYPB-UHFFFAOYSA-N

物化性质展开↓

密度:
1.38g/cm3
熔点:
108ºC
沸点:
267.1ºC at 760mmHg
闪点:
115.3ºC
折射率:
1.646
蒸汽压:
0.00832mmHg at 25°C
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方 

稳定性相关:

常温常压下稳定,避免氧化物接触

其它信息:

1.      性状:未确定

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):100

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,12mm):未确定

7.      折射率(n20/D未确定

8.      闪点(ºF):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:
2934999090
危险类别码:
R36/37/38
安全说明:
S26-S37/39
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 936-02-7

    水杨酰肼

  • +

  • 122-51-0

    原甲酸三乙酯

  • 1008-65-7

    酚二唑

  • 936-02-7

    水杨酰肼

  • 1008-65-7

    酚二唑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SM5850000
CHEMICAL NAME :
Phenol, 2-(1,3,4-oxadiazol-2-yl)-
CAS REGISTRY NUMBER :
1008-65-7
BEILSTEIN REFERENCE NO. :
0136925
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H6-N2-O2
MOLECULAR WEIGHT :
162.16
WISWESSER LINE NOTATION :
T5NN DOJ CR BQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
940 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85KYAH "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989 Volume(issue)/page/year: 11,620,1989
毒理学数据:

1、急性毒性:小鼠引入腹膜LD50:900mg/kg

生态数据:

对水是稍微有害的,不要让未稀释或大量的产品接触地下水,水道或者污水系统,若无政府许可,勿将材料排入周围环境储存

MSDS 展开↓

Name: 2-(1 3 4-Oxadiazol-2-yl)phenol 97% Material Safety Data Sheet
Synonym:
CAS: 1008-65-7
Section 1 - Chemical Product   MSDS Name:2-(1 3 4-Oxadiazol-2-yl)phenol 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1008-65-7 2-(1,3,4-Oxadiazol-2-yl)phenol 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.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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# 1008-65-7: 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: 108 - 110 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: C8H6N2O2
Molecular Weight: 162.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1008-65-7: SM5850000 LD50/LC50:
Not available.
Carcinogenicity:
2-(1,3,4-Oxadiazol-2-yl)phenol - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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# 1008-65-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1008-65-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1008-65-7 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: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:41.20

2、  摩尔体积(m3/mol):122.3

3、  等张比容(90.2K):337.9

4、  表面张力(dyne/cm):58.1

5、  极化率10-24cm3):16.33

计算化学数据


1、  疏水参数计算参考值(XlogP):1.3

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:0

5、  互变异构体数量:3

6、  拓扑分子极性表面积(TPSA):50.7

7、  重原子数量:12

8、  表面电荷:0

9、  复杂度:337

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:1

15、  共价键单元数量:1

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