4-Methoxyphenylacetonitrile 对甲氧基苯乙腈

CAS 104-47-2 MFCD00001919

化学结构图

104-47-2
SMILES: COc1ccc(CC#N)cc1

化学属性

Mol. FormulaC9H9NO
Mol. Weight147.17
Density1.085
Refractive index1.5290 to 1.5330
Boiling Point286-287°C at 760 mmHg
Flash Point113°C
TSCAYes
Melting Point8 °C

别名和识别编码

Chemical Name4-Methoxyphenylacetonitrile
CAS Number104-47-2
Alfabeta NameMETHOXYPHENYLACETONITRILE 4-
MDL NumberMFCD00001919
Synonym 4-Methoxyphenylacetonitrile {LY} 4-Methoxyphenylacetonitrile {} {LY} 4-Methoxyphenylacetonitrile {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxyphenylacetonitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methoxyphenyl
EC Number203-206-0
Beilstein Registry Number509162
PubChem Substance ID66031
Reaxys-RN509162
Chemical Name Translation对甲氧基苯乙腈
InChIKeyPACGLQCRGWFBJH-UHFFFAOYSA-N
Wiswesser Line NotationNC1R DO1
LabNetwork Molecule IDLN00174466
InChIInChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
Canonical SMILESCOC1=CC=C(CC#N)C=C1
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分类

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

产品应用

  • Usually used as starting reagent in the synthesis of 2-(1-cyano-1-(2-methoxy)phenyl)methylidene-3-phenylthiazolidine-4,5-dione1;2-(1-cyano-1-(4-methoxy)-phenyl)methylidene-3-phenylthiazolidine-4,5-dione1;α-cyanostilbenes2.

相关文献及参考

  • Yardley, J., et al.: J. Med. Chem., 33, 2899 (1990),
  • Johnson, D., et al.: Anticancer Drugs, 7, 288 (1996),
  • Zheng, Y., et al.: Appl. Microbiol. Biotechnol., 77, 985 (2008),
  • Short: III/38B Title: Refractive Indices of Organic Liquids Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/38B Year: 1996 Keyword: organic compounds; refractive index; liquids ISBN: 3-540-60596-7 ISBN: 978-3-540-60596-6 Internet Resource: DOI:10.1007/b85533 RefComment: VII, 4210 pages, Hardcover Abstract: Volume III/38 Optical Constants provides critically evaluated data on refractive indices of inorganic and organic liquids and their wavelength dependence (dispension). Part A contains the inorganic, organometallic, and organononmetallic liquids, and the binary liquid mixtures (about 900 pure substances and their mixtures). Part B contains data of more than 7600 organic liquids.
  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15

安全信息

Warnings IRRITANT
Signal word Danger
GHS Symbol
WGK Germany3
Safety Statements
  • S20 When using do not eat or drink 使用时，不得进食，饮水；
  • 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；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
  • S36/39 Wear suitable protective clothing and eye/face protection 穿戴适当的防护服和眼睛/面保护；
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护；
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
  • S61 Avoid release to the environment. Refer to special instructions/safety data sheet 避免释放到环境中，参考特别指示/安全收据说明书；
Risk Statements
  • R20/21/22 Harmful by inhalation, in contact with skin and if swallowed 吸入、皮肤接触和不慎吞咽有害
  • R25 Toxic if swallowed 吞咽有毒
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R52/53
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • 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。
  • P301+P310
  • P301+P310+P330
  • P302+P350
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P332+P313
  • 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
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H301 Toxic if swallowed 吞食有毒
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSAM0810000
Packing GroupIII
UN Number 3276
Hazard Codes 6.1 T Xn Xn,T
Hazard Class6.1 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 56 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#07882

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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • 用途一:用作有机合成中间体，用于合成β-(对甲氧基苯)乙胺
  • 图谱信息:对甲氧基苯乙腈(104-47-2)核磁图( 1 HNMR) 对甲氧基苯乙腈(104-47-2)质谱(MS) 对甲氧基苯乙腈(104-47-2)红外图谱(IR1) 对甲氧基苯乙腈(104-47-2)Raman光谱 对甲氧基苯乙腈(104-47-2)核磁图( 13 CNMR)
  • MOL 文件:104-47-2.mol
  • F:8
  • 方法一:用对甲氧基氯苄经腈化制得。
  • Sigma Aldrich:104-47-2(sigmaaldrich)
  • 下游产品:盐酸文拉法辛 --> 文拉法辛 --> 2-(4-甲氧基苯基)乙酰胺 --> 2-(4-甲氧基苯基)乙脒盐酸盐
  • 海关编码:29269095
  • TCI Shanghai:4-甲氧基苯乙腈 4-Methoxyphenylacetonitrile,>;97.0%(GC)(104-47-2)
  • 用途二:抗抑郁药物的中间体。有机合成中间体，用于合成β-(对甲氧基苯)乙胺。
  • 上游原料:4-甲氧基氯苄
  • Acros Organics:（对甲氧基苯基）乙腈 (4-Methoxyphenyl)acetonitrile, 97%(104-47-2)
  • MSDS 信息:4-Methoxybenzyl cyanide(104-47-2).msds
  • Alfa Aesar:4-甲氧基苯乙腈,98% 4-Methoxyphenylacetonitrile, 98%(104-47-2)
  • 对甲氧基苯乙腈价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 M0856 4-甲氧基苯乙腈 4-Methoxyphenylacetonitrile 25G 325元 2014/06/02 M0856 4-甲氧基苯乙腈 4-Methoxyphenylacetonitrile 500G 2810元 2010/06/21 173760050 对甲氧基苯乙腈 (4-Methoxyphenyl)acetonitrile 97% 5 GR 145元

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
  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. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles
  6. C6 to C7

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