3-Phenylpropionitrile 3-苯基丙腈

CAS 645-59-0 MFCD00001961

化学结构图

645-59-0
SMILES: N#CCCc1ccccc1

化学属性

Mol. FormulaC9H9N
Mol. Weight131.17446
Refractive index1.5200 to 1.5240
Boiling Point113 °C at 9 mmHg
Density1.001 g/mL at 25 °C(lit.)
Melting Point-2--1 °C
Flash Point113°C(lit.)
TSCAYes
Solubility溶于乙醇、乙醚。

别名和识别编码

Chemical Name3-Phenylpropionitrile
CAS Number645-59-0
Synonym 3-Phenylpropionitrile {LY} 3-Phenylpropionitrile {} {LY} 3-Phenylpropionitrile {} {} {LY} 3-Phenylpropionitrile {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylpropionitrile {} {} {} {} {} {} {} {} {} {} {} {} {
MDL NumberMFCD00001961
PubChem Substance ID12581
EC Number211-447-8
Beilstein Registry Number9,512
Chemical Name Translation3-苯基丙腈
Reaxys-RN636348
Wiswesser Line NotationNC2R
LabNetwork Molecule IDLN01289109
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
Canonical SMILESN#CCCC1=CC=CC=C1
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分类

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

产品应用

  • A glucosinolate enzymic hydrolosis product with potential antibacterial activities against plant pathogenic bacteria

相关文献及参考

  • Aires, A. et al.: J. App. Microbiol., 106, 2096 (2009); Williams, D.J. et al.: Phytochem., 70, 1401 (2009); Ito, H.: Rec. Res. Dev. Agric. Food Chem., 6, 143 (2005);
  • Short: III/20a Title: Nuclear Quadrupole Resonance Spectroscopy Data: Nuclei D ... Cl Author: Chihara, H.; Nakamura, N. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: III/20a Year: 1988 Keyword: NQR ISBN: 3-540-18161-X ISBN: 978-3-540-18161-3 Internet Resource: DOI:10.1007/b31153 RefComment: IX,677 pages. Hardcover Abstract: Nuclear Quadrupole Resonance Spectroscopy has become a standard method for structural research in molecular and solid state physics as well as for different branches of chemistry. The volumes cover data for more than 8,000 substances in the solid state. Data for free molecules have been published in volumes II/14 and II/15 of the New Series. The tables are arranged according to the atomic number of the elements.
  • Short: III/35C1 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts and Coupling Constants for Hydrogen-1, Part 1: Aliphatic and Aromatic Hydrocarbons, Steroids, Carbohydrates Author: Gupta, R.R.; Jain, M. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35C1 Year: 2000 ISBN: 3-540-66780-6 ISBN: 978-3-540-66780-3 Internet Resource: DOI:10.1007/b60149 RefComment: VII, 310 pages. With CD-ROM. Hardcover Abstract: This volume provides a comprehensive and evaluated compilation of nuclear magnetic resonance data. Chemical shifts and coupling constants of boron-11 and phosphorus-31 (subvol. A), fluorine-19 and nitrogen-15 (subvol. B), hydrogen-1 (subvol. C), and carbon-13 (subvol. D) compounds are tabulated together with the gross- and structure formulas and the most readily available solvents. Due to the large amount of the data merely chemical shifts are presented in the printed versions, and all the data, chemical shifts and coupling constants are provided

安全信息

GHS Symbol
WGK Germany3
Hazard statements
  • H301 Toxic if swallowed 吞食有毒
  • H301+H311+H331
  • H302 Harmful if swallowed 吞食有害
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H331 Toxic if inhaled 吸入中毒
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSMW5604750
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。
  • 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。
  • 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+P312
  • P302+P350
  • P302+P352
  • P304+P340
  • P304+P340+P311
  • P305+P351+P338
  • P311 Call a POISON CENTER or doctor/physician. 呼叫解毒中心或医生/医师。
  • 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。
  • P321 Specific treatment (see … on this label). 具体治疗(见本标签上的)。
  • P322 Specific measures (see …on this label). 具体治疗(见本标签上的)。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P337+P313
  • P361 Remove/Take off immediately all contaminated clothing. 立即去除/脱掉所有被污染的衣服。
  • 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
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Packing GroupIII
UN Number UN 3276 6.1/PG 3 UN3276 3276
Risk Statements
  • R23/24/25 Toxic by inhalation, in contact with skin and if swallowed 吸入,皮肤接触及吞食都有毒
  • 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
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R25 Toxic if swallowed 吞咽有毒
Safety Statements
  • 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);
  • S36 Wear suitable protective clothing 穿戴适当的防护服;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
  • 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;
Hazard Codes T T,Xn
Hazard Class6.1
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : 150 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   COREAF Comptes Rendus Hebdomadaires des Seances, Academie des Sciences.
   (Paris, France)  V.1-261, 1835-1965.  For publisher information, see CRASEV.
    Volume(issue)/page/year: 153,895,1911

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 116 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARTODN Archives of Toxicology.  (Springer-Verlag, Heidelberger Pl. 3, D-1000
   Berlin 33, Fed. Rep. Ger.)  V.32-    1974-  Volume(issue)/page/year:
   55,47,1984

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 39 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   COREAF Comptes Rendus Hebdomadaires des Seances, Academie des Sciences.
   (Paris, France)  V.1-261, 1835-1965.  For publisher information, see CRASEV.
    Volume(issue)/page/year: 153,895,1911

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • Sigma Aldrich:629-08-3(sigmaaldrich)
  • MSDS 信息:苯代丙腈(645-59-0).msds
  • 正庚腈价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 H0883 庚腈 Heptanenitrile 25ML 993元 2010/06/21 309340250 正庚腈 Heptanenitrile 98% 25 ML 1122元 2010/05/25 A12326 庚腈, 98% Heptanenitrile, 98% 5g 442元
  • Acros Organics:Hydrocinnamonitrile, 99+%(645-59-0)
  • Acros Organics:Heptanenitrile, 98%(629-08-3)
  • Alfa Aesar:3-苯基丙腈,98% 3-Phenylpropionitrile, 98%(645-59-0)
  • TCI Shanghai:庚腈 Heptanenitrile,>;97.0%(GC)(629-08-3)
  • Sigma Aldrich:645-59-0(sigmaaldrich)
  • 图谱信息:苯代丙腈(645-59-0)核磁图( 1 HNMR) 苯代丙腈(645-59-0)红外图谱(IR1) 苯代丙腈(645-59-0)Raman光谱 苯代丙腈(645-59-0)核磁图( 13 CNMR) 苯代丙腈(645-59-0)质谱(MS)
  • 外观性质:无色液体。
  • 苯代丙腈价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 P0611 3-苯基丙腈 3-Phenylpropionitrile 25G 630元 2010/06/21 173990100 苯代丙腈 Hydrocinnamonitrile 99+% 10 GR 475元 2010/05/25 L06483 3-苯基丙腈, 98% 3-Phenylpropionitrile, 98% 50g 1484元
  • MOL 文件:629-08-3.mol
  • 图谱信息:正庚腈(629-08-3)核磁图( 13 CNMR) 正庚腈(629-08-3)核磁图( 1 HNMR) 正庚腈(629-08-3)红外图谱(IR1) 正庚腈(629-08-3)质谱(MS)
  • Alfa Aesar:庚腈,98% Heptanenitrile, 98%(629-08-3)
  • TCI Shanghai:3-苯基丙腈 3-Phenylpropionitrile,>;98.0%(GC)(645-59-0)
  • MOL 文件:645-59-0.mol

系列性分类


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