二异丙基氨腈

二异丙基氨腈 基本信息
CAS号 3085-76-5 分子式 C7H14N2
分子量 126.19900 精确质量  126.11600
PSA  27.03000 LogP  1.58628

基本信息 展开↓

CAS号:
3085-76-5
3D弹球模型:
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分子式:
C7H14N2
分子量:
126.19900
中文名称:
二异丙基氨腈
英文名称:
di(propan-2-yl)cyanamide
中文别名:
二异丙基氨腈;
Diisopropylcyanamide Cyanamide, bis(1-methylethyl)- Cyanamide, diisopropyl- Diisopropylcyanimide Diisopropylcyanamide 97+% N,N-Diisopropylcyanamide
英文别名:
di(propan-2-yl)cyanamide;
dipropan-2-ylcyanamide;
Cyanamide,bis(1-methylethyl);
Diisopropylcyanimide;
cyanodiisopropylamine;
di-i-propylcyanamide;
N,N-diisopropylcyanamide;
Diisopropylcyanamide;
Cyanamide,diisopropyl;
diisopropyl-carbamonitrile;
Diisopropyl-carbamonitril;
aminobis(methylethyl)carbonitrile
精确分子量/精确质量:
126.11600
极性分子表面积/PSA:
27.03000
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:
MFCD00008865
EINECS:
221-401-9
InChI:
The Key: DGCUISYKMONQDH-UHFFFAOYSA-N

物化性质展开↓

密度:
0.867g/cm3
沸点:
193.3ºC at 760mmHg
闪点:
78.9ºC
折射率:
n20/D 1.427(lit.)
其它信息:

1.      性状:无色透明或黄色液体

2.      密度(g/mL,25):0.839

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,25mmHg):93-94

7.      折射率(n20/D)1.427

8.      闪点(ºC):78

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(mPa,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↓

危险类别码:
20/21/22-36/37/38
安全说明:
26-27-36/37/39
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。
:
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 20611-81-8

    氰氨基二钠

  • +

  • 75-26-3

    溴代异丙烷

  • ~87%

  • 3085-76-5

    二异丙基氨腈

  • 24948-81-0

    肼羧酸,(二氢-2(3H)-噻吩并亚基)-,乙基酯 (9CI)

  • +

  • 119072-55-8

    119072-55-8

  • ~75%

  • 507-20-0

    氯代叔丁烷

  • +

  • 3085-76-5

    二异丙基氨腈

  • 77464-05-2

    1,1-Diisopropylurea

  • ~66%

  • 3085-76-5

    二异丙基氨腈

MSDS 展开↓

Name: Diisopropylcyanamide 97+% Material Safety Data Sheet
Synonym: None known
CAS: 3085-76-5
Section 1 - Chemical Product   MSDS Name:Diisopropylcyanamide 97+% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3085-76-5 Diisopropylcyanamide 97+ 221-401-9
Hazard Symbols: XN
Risk Phrases: 20/21

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation and in contact with skin.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
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. Do NOT use mouth-to-mouth resuscitation.
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. Use water spray to keep fire-exposed containers cool. Water may be ineffective.
Material is lighter than water and a fire may be spread by the use of water. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Containers may explode when heated.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame.
Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. 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# 3085-76-5: 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: Liquid
Color: off-white
Odor: amine-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 93 - 94 deg C @ 25.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 78 deg C ( 172.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .8390g/cm3
Molecular Formula: C7H14N2
Molecular Weight: 126.20

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, ignition sources, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3085-76-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Diisopropylcyanamide - 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21 Harmful by inhalation and in contact with
skin.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
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# 3085-76-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3085-76-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3085-76-5 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↓

计算化学数据


1.疏水参数计算参考值(XlogP):2.1

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积27

7.重原子数量:9

8.表面电荷:0

9.复杂度:110

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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