4-etilnitrobenzene - ≥99%(GC) , CAS No.100-12-9

CAS: 100-12-9 Cat. No.: E137916 Formula: C₈H₉NO₂ Peso molecolare: 151.17 Beilstein Registry Number: 5358 Numero EC: 202-821-1

GRADE & PURITY ≥99%(GC)

Synonyms

p-Nitroethylbenzene | DTXSID9059206 | 4'-Nitroethylbenzene | AKOS000120517 | InChI=1/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H | p-Ethylnitrobenzene | 4-ethyl nitrobenzene | EN300-20894 | p-Ethyl nitro benzene | SCHEMBL128402 | Benzene, 1-ethyl-4-ni

Storage

Room temperature

Shipped In

Normale

Specifications

Sinonimi

p-Nitroethylbenzene | DTXSID9059206 | 4'-Nitroethylbenzene | AKOS000120517 | InChI=1/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H | p-Ethylnitrobenzene | 4-ethyl nitrobenzene | EN300-20894 | p-Ethyl nitro benzene | SCHEMBL128402 | Benzene, 1-ethyl-4-ni

Specifiche e purezza

≥99%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normale

Purezza

≥99%(GC)

Nomi e identificatori

• Pubchem Sid: 488180454
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180454
• Sorrisi canonici: CCC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: 1-ethyl-4-nitrobenzene
• InChIKey: RESTWAHJFMZUIZ-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
• Isomeri SMILES: CCC1=CC=C(C=C1)[N+](=O)[O-]
• Peso molecolare: 151.17
• Beilstein: 5358
• Reaxy-Rn: 1862416
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862416&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.54
• Punto di infiammabilità (°C): 117°C(lit.)
• Punto di ebollizione (°C): 242℃
• Punto di fusione (°C): -18℃
• Peso molecolare: 151.160 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 134.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Riferimenti

1. Jiale Wu, Liguo Wang, Shuang Xu, Yan Cao, Ziqiang Han, Huiquan Li.  (2023)  Sequential hydrogenation of nitroaromatics to alicyclic amines via highly-dispersed Ru–Pd nanoparticles anchored on air-exfoliated C3N4 nanosheets.  RSC Advances,  13  (3): (2024-2035).  [PMID:36712606] [10.1039/D2RA07612H]

2. Caihong Fang, Xiaomin Jiang, Xin Wang, Jinwu Hu, Ran Li.  (2022)  PdRu nanocages as the switcher for the production of hydrogenation reaction toward 4-nitrostyrene.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2022.156138]

3. Guo Pan, Zhan Yuzhong, Yang Yanliang, Lu Tianliang.  (2022)  Preparation of COFs Supported Pd as an Efficient Catalyst for the Hydrogenation of Aromatic Nitro.  CATALYSIS LETTERS,  152  (12): (3725-3732).  [PMID:] [10.1007/s10562-022-03941-4]

4. Liyun Huang, Kui Wu, Qian He, Chao Xiong, Tao Gan, Xiaohui He, Hongbing Ji.  (2021)  Quasi-continuous synthesis of iron single atom catalysts via a microcapsule pyrolysis strategy.  AICHE JOURNAL,  67  (6): (e17197).  [PMID:] [10.1002/aic.17197]

5. Jiale Wu, Jiajun Zhang, Liguo Wang, Ziqiang Han, Xiang Hui, Yan Cao, Jianhui Shi, Shuang Xu, Peng He, Huiquan Li.  (2024)  Enhanced tandem hydrogenation of nitroaromatics to alicyclic amines via Pt-Ru synergistic catalysis.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151083]

6. Yaqi Qu, Hualiang An, Xinqiang Zhao, Yanji Wang.  (2024)  Insight into the roles of HEPES and ethanol in one-pot preparation of ZrO2@Pt catalyst for efficient selective hydrogenation of nitrobenzene.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.153949]