4,6-二氯-2-甲基硫代-5-苯基嘧啶

4,6-二氯-2-甲基硫代-5-苯基嘧啶 基本信息
CAS号 64415-11-8 分子式 C11H8Cl2N2S
分子量 271.16600 精确质量 　269.97900
PSA 　51.08000 LogP 　4.17230
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
64415-11-8
3D弹球模型：
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分子式：
C11H8Cl2N2S
分子量：
271.16600
中文名称：
4,6-二氯-2-甲基硫代-5-苯基嘧啶
英文名称：
4,6-dichloro-2-methylsulfanyl-5-phenylpyrimidine
中文别名：
4,6-二氯-2-甲基硫代-5-苯基嘧啶;
4,6-二氯-2-甲基硫代-5-苯基吡啶
英文别名：
4,6-dichloro-2-methylsulfanyl-5-phenylpyrimidine;
EINECS 264-877-3;
4,6-dichloro-2-methylsulfanyl-5-phenyl-pyrimidine;
LMTMZMBTPXASSW-UHFFFAOYSA;
4,6-Dichloro-2-methylthio-5-phenylpyrimidine;
4,6-Dichloro-5-phenyl-2-methylthiopyrimidine;
4,6-Dichlor-2-methylmercapto-5-phenyl-pyrimidin
精确分子量/精确质量：
269.97900
极性分子表面积/PSA：
51.08000
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：
MFCD00006084
EINECS：
264-877-3
PubChem：
24848640
InChI：
The Key: LMTMZMBTPXASSW-UHFFFAOYSA-N

物化性质展开↓

密度：
1.43g/cm3
熔点：
107-111ºC(lit.)
沸点：
364.3ºC at 760 mmHg
闪点：
174.1ºC
折射率：
1.657
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）：107-111

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↓

包装等级：
III
危险类别码：
R20/21/22
安全说明：
26-27-28-36/37/39-45
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。
S27:立刻除去所有污染衣物。
S28:接触皮肤之后，立即使用大量皂液洗涤。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:

合成路线查看所有的合成路线

  • 556-64-9

    硫氰酸甲酯

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  • 37818-48-7

    2-phenylpropanedioyl dichloride

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    ~21%

  • 64415-11-8

    4,6-二氯-2-甲基硫代-5-苯基嘧啶

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: 4 6-Dichloro-2-methylthio-5-phenylpyrimidine 95% Material Safety Data Sheet
Synonym: None
CAS: 64415-11-8
Section 1 - Chemical Product   MSDS Name:4 6-Dichloro-2-methylthio-5-phenylpyrimidine 95% Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
64415-11-8 4,6-Dichloro-2-methylthio-5-phenylpyri 95 264-877-3
Hazard Symbols: XN
Risk Phrases: 20/21/22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Lachrymator (substance which increases the flow of tears).Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Contact produces irritation, tearing, and burning pain.
Lachrymator (substance which increases the flow of tears). May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
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. Do NOT allow victim to rub eyes or keep eyes closed.
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:
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. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. Will burn if involved in a fire.
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:
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:
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
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# 64415-11-8: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: dark yellow - off-white powder
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 107.00 - 111.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H8Cl2N2S
Molecular Weight: 271.15
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, dust generation, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, chlorine, chloride fumes.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 64415-11-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,6-Dichloro-2-methylthio-5-phenylpyrimidine - 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
Shipping Name: TEAR GAS SUBSTANCE, SOLID, N.O.S.*
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
IMO
Shipping Name: TEAR GAS SUBSTANCE, SOLID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing Group: II
RID/ADR
Shipping Name: TEAR GAS SUBSTANCE, SOLID, N.O.S.
Hazard Class: 6.1
UN Number: 1693
Packing group: II
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.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 64415-11-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 64415-11-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 64415-11-8 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：69.34

2、   摩尔体积（m3/mol）：188.3

3、   等张比容（90.2K）：533.4

4、   表面张力（dyne/cm）：64.3

5、   极化率（10-24cm3）：27.49

计算化学数据

1.疏水参数计算参考值（XlogP）:4.6

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积51.1

7.重原子数量:16

8.表面电荷:0

9.复杂度:212

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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