3-甲基-1,3-苯并噁唑-2(3H)-硫酮

3-甲基-1,3-苯并噁唑-2(3H)-硫酮 基本信息
CAS号 13673-63-7 分子式 C8H7NOS
分子量 165.21200 精确质量  165.02500
PSA  50.16000 LogP  2.50080

基本信息 展开↓

CAS号:
13673-63-7
3D弹球模型:
立即前往扯扯看
分子式:
C8H7NOS
分子量:
165.21200
中文名称:
3-甲基-1,3-苯并噁唑-2(3H)-硫酮
英文名称:
3-methyl-1,3-benzoxazole-2-thione
中文别名:
3-甲基-1,3-苯并噁唑-2(3H)-硫酮;
3-甲基-2(3H)-苯丙唑硫酮
英文别名:
3-methyl-1,3-benzoxazole-2-thione;
3-methylbenzoxazole-2-thione;
3-methylbenzoxazoline-2-thione;
Benzoxazole-2(3H)-thione,3-methyl;
N-methylbenzoxazole-2-thione;
3-methyl-2(3H)-benzoxazolthione;
3-methyl-2-thioxo-2,3-dihydro-1,3-benzoxazole;
3-methyl-2(3H)-benzoxazolethione;
3-methyl-3H-benzooxazole-2-thione;
3-Methyl-1,3-benzoxazole-2(3H)-thione;
2(3H)-Benzoxazolethione,3-methyl;
3-methyl-3-hydrobenzoxazole-2-thione
精确分子量/精确质量:
165.02500
极性分子表面积/PSA:
50.16000
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:
MFCD00459943
InChI:
The Key: VMOIPIVQHVFUFO-UHFFFAOYSA-N

物化性质展开↓

密度:
1.35g/cm3
熔点:
132-135ºC
沸点:
247.3ºC at 760mmHg
闪点:
103.4ºC
折射率:
1.692
蒸汽压:
0.0258mmHg 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):132-135

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:
36/37/39-26-22
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 76088-27-2

    triphenyl((2-thioxobenzo[d]oxazol-3(2H)-yl)methyl)phosphonium chloride

  • ~76%

  • 13673-63-7

    3-甲基-1,3-苯并噁唑-2(3H)-硫酮

  • +

  • 76088-30-7

    3-vinylbenzoxazolinethione

  • 50-00-0

    甲醛

  • +

  • 76088-27-2

    triphenyl((2-thioxobenzo[d]oxazol-3(2H)-yl)methyl)phosphonium chloride

  • ~73%

  • 13673-63-7

    3-甲基-1,3-苯并噁唑-2(3H)-硫酮

  • +

  • 76088-30-7

    3-vinylbenzoxazolinethione

  • 21892-80-8

    3-甲基-2-苯并恶唑酮

  • ~73%

  • 13673-63-7

    3-甲基-1,3-苯并噁唑-2(3H)-硫酮

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: 3-Methyl-2(3H)-benzoxazolethione 97% Material Safety Data Sheet
Synonym:
CAS: 13673-63-7
Section 1 - Chemical Product   MSDS Name:3-Methyl-2(3H)-benzoxazolethione 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13673-63-7 3-Methyl-2(3H)-benzoxazolethione 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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 eyes, skin, and clothing.
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# 13673-63-7: 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: Needles
Color: light brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 132-135 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: C8H7NOS
Molecular Weight: 165.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13673-63-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Methyl-2(3H)-benzoxazolethione - 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# 13673-63-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13673-63-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13673-63-7 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:46.69

2   摩尔体积m3/mol):121.8

3   等张比容90.2K):345.7

4   表面张力3.0 dyne/cm):64.8

5   极化率0.5 10-24cm3):18.51

计算化学数据


1.疏水参数计算参考值(XlogP):1.9

2.氢键供体数量:0

3.氢键受体数量:2

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44.6

7.重原子数量:11

8.表面电荷:0

9.复杂度:183

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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