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富马酸3-氨基丙腈

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 下游产品
  • 表征图谱

富马酸3-氨基丙腈 基本信息

中文名称：
富马酸3-氨基丙腈 
中文别名：
3-延胡素酸氨基丙腈酯;
延胡索酸-3-氨基丙腈酯;
3-氨丙基腈延胡索酸盐;
β-Alaninenitrile;
富马酸3-氨基丙腈 
英文名称：
3-Aminopropionitrile fumarate
英文别名：
3-AMINOPROPIONITRILE FUMARATE;
3-Aminopropionitrile fumarate;
bis(3-aminopropiononitrile) fumarate;
NH2CH2CH2CN0.5(HO2CCH=CHCO2H);
2-Cyanoethylamine hemifumarate;
B-aminopropionitrile fumarate;
di(2-cyanoethylammonium) fumarate;
B-aminopropionitrile;
3-amino-propionitrilfumarate(2:1);
B-aminopropionitrile monofumarate;
3-Aminopionitrile Fumarate;
3-Aminopropionitrile fumarate salt;
2-aminopropionitril fumarate 
CAS No.：
2079-89-2
分 子 式：

C4H4O4.2C3H6N2

分 子 量：
186.17
精确分子量：
186.06400
PSA：
124.41000
MDL：
MFCD00078321
EINECS：
218-208-7
BRN：
3573532
InChI：
InChI=1/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1-;;
危险品标志：

Xn:Harmful
 

风险术语：

R22;

安全术语：

S23;

分子结构式：
SDS：
查看

富马酸3-氨基丙腈 制备方法及用途

制备方法

1.有机合成。

用途简介

用途

1.有机合成。

富马酸3-氨基丙腈 物化性质

熔点：
177 °C (dec.)(lit.)
沸点：
355.5ºC at 760 mmHg
闪点：
183ºC
蒸汽压：
5.19E-06mmHg at 25°C
存储条件/存储方法：

1.本品应密封保存。

稳定性相关：

1.避免与氧化物接触，危险的分解产品是一氧化碳和二氧化碳，氧化氮，氰化氢

2.可燃;遇热产生有毒氮氧化物和氰化物烟雾

3.具有刺激性，可能引起先天性异常，使用时避免吸入本品的粉尘，避免与眼睛及皮肤接触。

其它信息：

1.       性状：结晶。

2.       密度（g/mL,25/4℃）： 未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：174～178（分解）

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：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（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：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。

 

富马酸3-氨基丙腈 安全信息

海关代码：
2926909090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R22
安全说明：
S53-S45
RTECS号：
UG0700000
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）。
S53:避免暴露——使用前先阅读专门的说明。
危险标志：
Xn:Harmful;

富马酸3-氨基丙腈 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UG0700000
CAS REGISTRY NUMBER :
2079-89-2
LAST UPDATED :
199706
DATA ITEMS CITED :
16
MOLECULAR FORMULA :
C4-H4-O4.2C3-H6-N2
MOLECULAR WEIGHT :
256.30
WISWESSER LINE NOTATION :
QV1U1VQ -T &Z2CN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 5,33,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
23130 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EXMPA6 Experimental and Molecular Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 39,154,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
5362 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EXMPA6 Experimental and Molecular Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 39,154,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1 gm/kg
SEX/DURATION :
female 15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 24,43,1981
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
600 mg/kg
SEX/DURATION :
female 15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - other effects to embryo Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
DEBIAO Developmental Biology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 27,327,1972
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1 gm/kg
SEX/DURATION :
female 17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 10,165,1974
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1200 mg/kg
SEX/DURATION :
female 15-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 81,60,1966
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1200 mg/kg
SEX/DURATION :
female 13-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - homeostasis Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
REFERENCE :
ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 81,60,1966
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1800 mg/kg
SEX/DURATION :
female 14-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 10,839,1972
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1800 mg/kg
SEX/DURATION :
female 13-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 10,839,1972
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
2700 mg/kg
SEX/DURATION :
female 14-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 10,839,1972
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1250 mg/kg
SEX/DURATION :
female 11 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1250 mg/kg
SEX/DURATION :
female 11 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - homeostasis
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
2500 mg/kg
SEX/DURATION :
female 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - Central Nervous System
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976
毒理学数据：

口服-大鼠LDL0: 800 毫克/公斤; 腹腔-小鼠LD50: 5362 毫克/公斤

生态数据：

  对水是稍微有危害的，不要让未稀释的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

富马酸3-氨基丙腈 MSDS

Name: 3-Aminopropionitrile fumarate 99+% Material Safety Data Sheet
Synonym: 3-Aminopropionitrile, fumarate; BAPN fumarate; beta-Aminopropionitrile, fumarate; beta-Apn; Bis(3-aminopropiononitrile) fumarate; Di-bapn fumarate; Di-beta-aminopropionitrile fumarate; Propanenitrile, 3-amino-, (E)-2-butenedioate (2:1); Pr
CAS: 2079-89-2
Section 1 - Chemical Product   MSDS Name:3-Aminopropionitrile fumarate 99+% Material Safety Data Sheet
Synonym:3-Aminopropionitrile, fumarate; BAPN fumarate; beta-Aminopropionitrile, fumarate; beta-Apn; Bis(3-aminopropiononitrile) fumarate; Di-bapn fumarate; Di-beta-aminopropionitrile fumarate; Propanenitrile, 3-amino-, (E)-2-butenedioate (2:1); Pr
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2079-89-2 3-Aminopropionitrile fumarate 99+ 218-208-7
Hazard Symbols: XN
Risk Phrases: 22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.Harmful.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 gastrointestinal irritation with nausea, vomiting and diarrhea. 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: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. 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.
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 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:
Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Use only in a chemical fume hood. Do not breathe dust.
Storage:
Keep containers tightly closed. Store in a cool, dry 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# 2079-89-2: 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 and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 170.00 - 173.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 170 deg C
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C3H6N2.0.5C4H4O4
Molecular Weight: 128.13
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong reducing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, cyanide fumes.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2079-89-2: UG0700000 LD50/LC50:
Not available.
Oral, Rat: LD50 = 800 Carcinogenicity:
3-Aminopropionitrile fumarate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Other No information available.
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: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 2079-89-2: No information available.
Canada
CAS# 2079-89-2 is listed on Canada's NDSL List.
CAS# 2079-89-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2079-89-2 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

富马酸3-氨基丙腈 海关数据

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%

富马酸3-氨基丙腈 分子结构与计算化学数据

计算化学数据

1、   疏水参数计算参考值（XlogP）：

2、   氢键供体数量：3

3、   氢键受体数量：6

4、   可旋转化学键数量：3

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：124

7、   重原子数量： 13

8、   表面电荷：0

9、   复杂度：168

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：2

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产品名称：3-延胡素酸氨基丙腈酯 Cas号：2079-89-2 纯度：98% 包装信息：5gea 价格：197.0元
联系方式：
联系人：江珊 电话：021-57520831 手机：15316869680

上海源叶生物科技有限公司
产品介绍：
产品名称：3-延胡素酸氨基丙腈酯 Cas号：2079-89-2 纯度：98% 包装信息：5g,25g 价格：165.0元 - 615.0元
联系方式：
联系人：Yuki 电话：021-61845781 手机：13585604150

湖北齐飞医药化工有限公司
产品介绍：
产品名称：3-延胡素酸氨基丙腈酯 Cas号：2079-89-2 纯度：99% 包装信息：10kg 价格：洽谈
联系方式：
联系人：朱梦蝶 电话：027-59322506 手机：18071128683

湖北实顺生物科技有限公司
产品介绍：
产品名称：3-延胡素酸氨基丙腈酯 Cas号：2079-89-2 纯度：99% 包装信息：10kg 价格：洽谈
联系方式：
联系人：张经理 电话：027-59223025 手机：15172526927

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