2,4-二氰基-3-甲基戊二酰胺

2,4-二氰基-3-甲基戊二酰胺 基本信息
CAS号 5447-66-5 分子式 C8H10N4O2
分子量 194.19100 精确质量  194.08000
PSA  133.76000 LogP  0.27326

基本信息 展开↓

CAS号:
5447-66-5
3D弹球模型:
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分子式:
C8H10N4O2
分子量:
194.19100
中文名称:
2,4-二氰基-3-甲基戊二酰胺
英文名称:
2,4-DICYANO-3-METHYLGLUTARAMIDE
中文别名:
2,4-二氰基-3-甲基戊二酰胺;
RARECHEM AQ A3 0047 2,4-Dicyano-3-methylglutaramide 2,4-Dicyano-3-methyl-glutaramid alpha,gamma-dicyano-beta-methylglutaramide Glutaramide, 2,4-dicyano-3-methyl.
英文别名:
2,4-DICYANO-3-METHYLGLUTARAMIDE;
2,4-dicyano-3-methylpentanediamide
精确分子量/精确质量:
194.08000
极性分子表面积/PSA:
133.76000
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:
MFCD00008014
EINECS:
226-665-9
InChI:
The Key: XLQBCZSOEGHLAA-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


将冷至10℃的氰乙酰胺水溶液与乙醛、哌啶混合,在室温放置2h,冷却搅拌,约1h后2,4-二氰基-3-甲基戊二酰胺析晶完全。过滤,用冷水洗涤,干燥,得成品,产率约82%。

合成制备方法


将冷至10℃的氰乙酰胺水溶液与乙醛、哌啶混合,在室温放置2h,冷却搅拌,约1h2,4-二氰基-3-甲基戊二酰胺析晶完全。过滤,用冷水洗涤,干燥,得成品,产率约82%

用途简介


用于有机合成。

用途


用于有机合成。

物化性质展开↓

密度:
1.293g/cm3
熔点:
159-160ºC(lit.)
沸点:
574ºC at 760mmHg
闪点:
300.9ºC
折射率:
1.524
其它信息:

1.      性状:白色结晶性粉末

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):159-160

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,15mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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↓

包装等级:
III
风险类别:
6.1(b)
海关代码:
2926909090
危险类别码:
R23/24;R33
安全说明:
S24/25
安全标志:
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

  • 75-07-0

    乙醛

  • +

  • 107-91-5

    氰乙酰胺

  • 5447-66-5

    2,4-二氰基-3-甲基戊二酰胺

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MA3000000
CHEMICAL NAME :
Glutaramide, 2,4-dicyano-3-methyl-
CAS REGISTRY NUMBER :
5447-66-5
BEILSTEIN REFERENCE NO. :
1712402
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H10-N4-O2
MOLECULAR WEIGHT :
194.22
WISWESSER LINE NOTATION :
ZVYCN&Y1&YVZCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04481
毒理学数据:

1、急性毒性:小鼠经静脉LD50180mg/kg

MSDS 展开↓

Name: 2 4-Dicyano-3-Methylglutaramide 99% Material Safety Data Sheet
Synonym: Alpha, Gamma-Dicyano-Beta-Methyl Glutaramide
CAS: 5447-66-5
Section 1 - Chemical Product   MSDS Name:2 4-Dicyano-3-Methylglutaramide 99% Material Safety Data Sheet
Synonym:Alpha, Gamma-Dicyano-Beta-Methyl Glutaramide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5447-66-5 2,4-Dicyano-3-Methylglutaramide 99 226-665-9
Hazard Symbols: T
Risk Phrases: 23/24 33

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation and in contact with skin. Danger of cumulative effects.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause 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:
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:

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:
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:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 5447-66-5: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 159.00 - 160.00 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: C8H10N4O2
Molecular Weight: 194.19

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.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5447-66-5: MA3000000 LD50/LC50:
Not available.
Carcinogenicity:
2,4-Dicyano-3-Methylglutaramide - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24 Toxic by inhalation and in contact with
skin.
R 33 Danger of cumulative effects.
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# 5447-66-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5447-66-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5447-66-5 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:2926909090

概述:
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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):-1.3

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:6

6.拓扑分子极性表面积134

7.重原子数量:14

8.表面电荷:0

9.复杂度:311

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:2

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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