2-(Phenylthio)Acetonitrile (苯硫基)乙基腈

CAS 5219-61-4 MFCD00019831

化学结构图

5219-61-4
SMILES: N#CCSc1ccccc1

化学属性

Mol. FormulaC8H7NS
Mol. Weight149.21
Boiling Point146-147 °C at 14 mmHg
Density1.142
Refractive index1.5800 to 1.5840
Flash Point>110°(230°F)
TSCANo

别名和识别编码

Chemical Name2-(Phenylthio)Acetonitrile
CAS Number5219-61-4
Alfabeta NamePHENYLTHIOACETONITRILE
MDL NumberMFCD00019831
Synonym 2-(Phenylthio)acetonitrile {LY} 2-(Phenylthio)acetonitrile {} {LY} 2-(Phenylthio)acetonitrile {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)acetonitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(Phenylthio)aceton
EC Number226-013-3
Beilstein Registry Number6(4)1538
PubChem Substance ID78891
Reaxys-RN2042078
Chemical Name Translation(苯硫基)乙基腈
InChIKeyQMJWPWCKRKHUNY-UHFFFAOYSA-N
LabNetwork Molecule IDLN00117262
InChIInChI=1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2
Canonical SMILESC1=CC=C(C=C1)SCC#N
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分类

  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; sulfide; 1fragment
  • {SNA} Building Blocks, C8 to C9, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds, Organic Building Blocks

相关文献及参考

  • Short: EINECS
  • Electrochemical ɑ-monofluorination with Triethyl­amine trihydrofluoride, L14417 occurs in good yield: J. Org. Chem., 60, 3459 (1995).
  • Electron-deficient aromatics undergo vicarious nucleophilic substitution (VNS) reactions with the anion. Thus the molecule is equivalent to an acetonitrile anion synthon with thiophenate as the leaving group. For example, in the presence of solid NaOH in DMSO, nitrobenzene gives predominantly 4-nitrophenylacetonitrile, along with some of the 2-isomer: J. Org. Chem., 45, 1534 (1980).
  • Short: III/35C1

安全信息

Warnings IRRITANT, STENCH
RTECSAM1900000
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
Safety Statements
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
GHS Symbol
WGK Germany3
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H302+H312+H332
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Signal word Warning
Hazard Codes Xn Xn,T
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。
  • P304+P340+P312
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P332+P313
  • P302+P352+P312+P362+P364
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P305+P351+P338+P337+P313
Packing GroupIII
Hazard Class6.1
UN Number 3276 
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 470 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AECTCV Archives of Environmental Contamination and Toxicology.
   (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ
   070944)  V.1-    1973-  Volume(issue)/page/year: 14,111,1985

Storage condition 2-8°C, stored under nitrogen {LY} 2-8°C, stored under nitrogen {} {LY} 2-8°C, stored under nitrogen {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {

其他信息

  • Acros Organics:Phenylthioacetonitrile, 98%(5219-61-4)
  • TCI Shanghai:苯硫基乙腈 (Phenylthio)acetonitrile,>;98.0%(GC)(5219-61-4)
  • Alfa Aesar:(苯硫基)乙腈,98% (Phenylthio)acetonitrile, 98%(5219-61-4)
  • 图谱信息:苯基腈乙基硫醚 (5219-61-4)质谱(MS) 苯基腈乙基硫醚 (5219-61-4)红外图谱(IR1)
  • MOL 文件:5219-61-4.mol
  • Sigma Aldrich:5219-61-4(sigmaaldrich)
  • F:13

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles - Nitrogen Compounds
  6. C8 to C9 - Cyanides/Nitriles
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles - Nitrogen Compounds
  6. C8 to C9 - Cyanides/Nitriles
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Sulfur Compounds 硫化合物
  5. Sulfur Compounds for Organic Synthesis 有机合成硫化物

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