3-Hydroxypropionitrile 3-羟基丙腈

CAS 109-78-4 MFCD00002826

化学结构图

109-78-4
SMILES: N#CCCO

化学属性

Mol. FormulaC3H5NO
Mol. Weight71.08
Refractive index1.4240 to 1.4290
Boiling Point228°C at 760 mmHg
Density1.04
Melting Point-46°C
Flash Point>110°C
TSCAYes
Autoignition Point922 °F
Vapor Density2.5 (vs air)
Vapor Pressure<;0.1 mmHg ( 20 °C)
Solubility与水混溶,可混溶于丙酮、乙醇、氯仿、乙醚,不溶于苯、四氯化碳。
pH:A

别名和识别编码

Chemical Name3-Hydroxypropionitrile
CAS Number109-78-4
Synonym 3-Hydroxypropionitrile {LY} 3-Hydroxypropionitrile {} {LY} 3-Hydroxypropionitrile {} {} {LY} 3-Hydroxypropionitrile {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Hydroxypropionitrile {} {} {} {}
PubChem Substance ID8011
EC Number203-704-8
Beilstein Registry Number3(4)708
MDL NumberMFCD00002826
Reaxys-RN635773
Merck Number3794
Chemical Name Translation3-羟基丙腈
Wiswesser Line NotationQ2CN
LabNetwork Molecule IDLN00007436
InChIInChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
Canonical SMILESOCCC#N
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分类

  • Building Blocks, C1 to C5, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds, Organic Building Blocks
  • {uni_hamburg} no charge; alcohol; 1fragment
  • {SNA} Building Blocks, C1 to C5, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds, Organic Building Blocks
  • {SA} Building Blocks, C1 to C5, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds, Organic Building Blocks

产品应用

  • 用作纤维素酯类及许多无机盐的溶剂,经加氢可得3-氨基丙醇,用于药物环磷酰胺、心得安等的合成。

相关文献及参考

  • Short: II/19b
  • Protection of carboxylic acids as 2-cyanoethyl esters can be accomplished by DCC-DMAP coupling. The esters can be cleaved with TBAF in DMF-THF: Chem. Pharm. Bull., 42, 147 (1994), or Na2S in methanol: Chem. Pharm. Bull., 42, 1579 (1994).
  • Merck:14,3794
  • Merck:14,3794 Beilstein: 3,IV,708
  • Can also be used to protect the phosphate group, by condensation with 2,4,6-Triisopropyl­benzenesulfonyl­ chloride, A11458: Chem. Pharm. Bull., 25, 2844 (1977), or DCC: J. Am. Chem. Soc., 83, 159 (1961). Cleavage can be effected with an amine: Tetrahedron Lett., 23, 5119 (1982), ammonia: J. Org. Chem., 59, 2482 (1994); Tetrahedron Lett., 35, 4311 (1994), or TBAF: Tetrahedron Lett., 1255 (1976).
  • Precursor of 2-cyanoethyl 2,2,2-trichloroethyl phosphorochloridate, a reagent for the phosphorylation of nucleosides: Synthesis, 831 (1980); see 2,2,2-Trichloroethanol, L08163.

安全信息

GHS Symbol
WGK Germany1
Hazard Codes Xi
Hazard statements
  • H303+H313
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSMU5250000
Precautionary statements
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服,清洗后方可重新使用
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P305+P351+P338
  • P332+P313
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338+P337+P313
  • P302+P350
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适,呼叫解毒中心或医生/医师。
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
Signal word
Safety Statements
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
UN Number 2810
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 900 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
   (Chicago, IL)  V.2-10, 1950-54. For publisher information, see AEHLAU.
   Volume(issue)/page/year: 8,371,1953

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1800 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
   (Chicago, IL)  V.2-10, 1950-54. For publisher information, see AEHLAU.
   Volume(issue)/page/year: 8,371,1953

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 3200 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   38MKAJ "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton,
   G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82.
   Vol. 3 originally pub. in 1

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 3200 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   38MKAJ "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton,
   G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82.
   Vol. 3 originally pub. in 1979; pub. as 2nd rev. ed. in 1985.
   Volume(issue)/page/year: 2C,4875,1982

{hazard

其他信息

  • 易溶于水、醇、丙酮,微溶于醚,不溶于苯,四氯化碳。
  • 上游原料:氰化钠 --> 2-氯乙醇
  • 图谱信息:3-羟基丙腈(109-78-4)核磁图( 13 CNMR) 3-羟基丙腈(109-78-4)核磁图( 1 HNMR) 3-羟基丙腈(109-78-4)红外图谱(IR1) 3-羟基丙腈(109-78-4)质谱(MS)
  • 毒性分级:中毒
  • 急性毒性:口服- 大鼠 LD50:3200 毫克/ 公斤; 口服- 大鼠 LD50:1800 毫克/ 公斤
  • 3-羟基丙腈价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 K5627001 3-羟基丙腈puriss》99.0% 100ml 256元 2011/04/16 C1285 乙撑氰醇 Ethylene Cyanohydrin 25ML 131元 2011/04/16 C1285 乙撑氰醇 Ethylene Cyanohydrin 500ML 655元
  • Hazard Note:Irritant
  • 类别:有毒物品
  • Sigma Aldrich:109-78-4(sigmaaldrich)
  • 下游产品:卡波姆树脂 --> 丙烯酸正丁酯 --> 丙烯酸乙酯 --> 3-溴丙酸 --> 3-羟丙酸 --> 活性蓝74 --> N-甲基二乙醇胺 --> 直接黄86
  • 蒸气密度:2.5 (vs air)
  • 海关编码:29269095
  • 蒸气压:<;0.1 mm Hg ( 20 °C)
  • Acros Organics:3-羟基丙腈 3-Hydroxypropionitrile, 98%(109-78-4)
  • MOL 文件:109-78-4.mol
  • Alfa Aesar:3-羟基丙腈,98% 3-Hydroxypropionitrile, 98%(109-78-4)
  • 外观性质:无色至淡黄色液体。
  • 刺激数据:皮肤- 兔子 500 毫克 轻度; 眼- 兔子 500 毫克 中度
  • 灭火剂:干粉、干石粉、二氧化碳、干砂。禁用酸碱灭火剂。
  • TCI Shanghai:3-羟基丙腈 Ethylene Cyanohydrin,>;98.0%(GC)(109-78-4)
  • 职业标准:STEL 100 毫克/ 立方米
  • 用途二:用作纤维素酯类及许多无机盐的溶剂,经加氢可得3-氨基丙醇,用于药物环磷酰胺、心得安等的合成。
  • 方法一:由丙烯腈水合而得。另一种制法是由2-氯乙醇与氰化钠反应制得。
  • 可燃性危险特性:明火可燃; 受热或接触酸放出有毒氰化物和氮氧化物气体
  • 用途一:用作医药、有机合成中间体
  • F:8-10
  • MSDS 信息:3-羟基丙腈(109-78-4).msds
  • 储运特性:库房通风低温干燥; 与氧化剂、强酸类、强碱类、食品添加剂分开存放

系列性分类


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