3-(二甲基胺)丙烯腈

3-(二甲基胺)丙烯腈 基本信息
CAS号 2407-68-3 分子式 C5H8N2
分子量 96.13040 精确质量 　96.06870
PSA 　27.03000 LogP 　0.58528
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2407-68-3
3D弹球模型：
立即前往扯扯看
分子式：
C5H8N2
分子量：
96.13040
中文名称：
3-(二甲基胺)丙烯腈
英文名称：
3-(dimethylamino)prop-2-enenitrile
中文别名：
3-(二甲基胺)丙烯腈;
3-(二甲基氨)丙烯腈;
3-(二甲氨基)丙烯腈
英文别名：
3-(dimethylamino)prop-2-enenitrile;
3-(DiMethylaMino)acrylonitrile;
n,n-dimethylaminoacrylonitrile;
3-(dimethylamino)-2-propenenitril;
3-dimethylaminoprop-2-enenitrile;
3-Dimethylaminoacrylonitrile;
3-(dimethylamino)-acrylonitril;
3-DMAAN;
3-(Dimethylamino)acrylonitrile,c&3-dimethylamino-acrylnitrile;
3-dimethylamino-2-acrylonitrile;
Dimethylaminoacrylonitryl
精确分子量/精确质量：
96.06870
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。
EINECS：
219-305-7
InChI：
The Key: ZKKBIZXAEDFPNL-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
透明黄色液体
密度：
0.912g/cm3
沸点：
277.6ºC at 760mmHg
闪点：
131.9ºC
折射率：
n20/D 1.533(lit.)
蒸汽压：
0.00448mmHg at 25°C
存储条件/存储方法：

放入紧密的出藏器内，储存在阴凉，干燥的地方

稳定性相关：

避免氧化物，光，高温空气和水接触，

其它信息：

1.      性状：黄色胺味的透明液体

2.      密度（g/mL,20ºC）：0.947

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 3mmHg）：76-80

7.      折射率（nD20）：1.533

8.      闪点（ºC）：125

9.      比旋光度（,）：未确定

10.   自燃点或引燃温度（ºC）：未确定

11.   蒸气压（Pa,50ºC）：未确定

12.   饱和蒸气压（kPa,20ºC）：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：
R22
安全说明：
26-36
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。
S36:穿戴合适的防护服装。
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 4637-24-5

    N,N-二甲基甲酰胺二甲基缩醛

  • +

  • 372-09-8

    氰乙酸

  • →

    ~99%

  • 2407-68-3

    3-(二甲基胺)丙烯腈

  • 3721-37-7

    trans-β-chloroacrylonitrile

  • +

  • 124-40-3

    二甲胺

  • →

  • 2407-68-3

    3-(二甲基胺)丙烯腈

  • 73233-19-9

    acetonitrile,hydrochloride

  • +

  • 4637-24-5

    N,N-二甲基甲酰胺二甲基缩醛

  • →

  • 2407-68-3

    3-(二甲基胺)丙烯腈

化学图谱

  1. 3-(二甲基胺)丙烯腈质谱(MS)

  2. 3-(二甲基胺)丙烯腈核磁图(13CNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UD1302500
CHEMICAL NAME :
2-Propenenitrile, 3-(dimethylamino)-
CAS REGISTRY NUMBER :
2407-68-3
LAST UPDATED :
199709
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C5-H8-N2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
946 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 15(Suppl 1),S98,1996
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

MSDS 展开↓

Name: 3-(Dimethylamino)acrylonitrile Material Safety Data Sheet
Synonym: N,N-Dimethylaminoacrylonitrile; beta-(Dimethylamino)acrylonitrile
CAS: 2407-68-3
Section 1 - Chemical Product   MSDS Name:3-(Dimethylamino)acrylonitrile Material Safety Data Sheet
Synonym:N,N-Dimethylaminoacrylonitrile; beta-(Dimethylamino)acrylonitrile
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2407-68-3 3-(Dimethylamino)acrylonitrile >95 219-305-7
Hazard Symbols: XN
Risk Phrases: 22 36/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes and skin.Light sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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.
Ingestion:
Get medical aid immediately. 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:
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. Fire or excessive heat may result in violent rupture of the container due to bulk polymerization.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.
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. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid breathing vapor or mist. Pure vapor will be uninhibited and may polymerize in vents or other confined spaces.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from light.
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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels. See 29CFR 1910.1045 for regulations applying to all occupational exposures to acrylonitrile.
Exposure Limits CAS# 2407-68-3: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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: Liquid
Color: colorless
Odor: amine-like
pH: 10.1 @saturated sol.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 94 deg C @ 2.25 mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: 475 deg C ( 887.00 deg F)
Flash Point: 125 deg C ( 257.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Not available.
Specific Gravity/Density: 0.88
Molecular Formula: C5H8N2
Molecular Weight: 96.13
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
May polymerize.
Conditions to Avoid:
Light, temperatures above 200C, exposure to moist air or water, confined spaces.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: May occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2407-68-3: UD1302500 LD50/LC50:
CAS# 2407-68-3: Oral, rat: LD50 = 946 mg/kg.
Carcinogenicity:
3-(Dimethylamino)acrylonitrile - 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 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 22 Harmful if swallowed.
R 36/38 Irritating to eyes 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# 2407-68-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2407-68-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2407-68-3 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↓

分子结构数据

1、   摩尔折射率：28.90

2、   摩尔体积（m3/mol）：105.3

3、   等张比容（90.2K）：252.2

4、   表面张力（dyne/cm）：32.9

5、 极化率（10-24cm3）：11.45

计算化学数据

1、   疏水参数计算参考值（XlogP）：0.5

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：1

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：27

7、   重原子数量：7

8、   表面电荷：0

9、   复杂度：105

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：1

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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