GRADE & PURITY ≥96%

Synonyms

Benzene, 1-ethenyl-3-nitro- | NSC 66550 | SCHEMBL123416 | Styrene, m-nitro- | 1-ethenyl-3-nitrobenzene | m-Vinylnitrobenzene | 1-Nitro-3-vinylbenzene | 1-nitro-3-vinyl-benzene | EINECS 209-575-4 | SCHEMBL17347331 | b-nitrostyrene | 1-Nitro-3-vinylbenzene

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzene, 1-ethenyl-3-nitro- | NSC 66550 | SCHEMBL123416 | Styrene, m-nitro- | 1-ethenyl-3-nitrobenzene | m-Vinylnitrobenzene | 1-Nitro-3-vinylbenzene | 1-nitro-3-vinyl-benzene | EINECS 209-575-4 | SCHEMBL17347331 | b-nitrostyrene | 1-Nitro-3-vinylbenzene

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504754296
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754296
• Sonrisas canónicas: C=CC1=CC(=CC=C1)[N+](=O)[O-]
• IUPAC Name: 1-ethenyl-3-nitrobenzene
• InChIKey: SYZVQXIUVGKCBJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2
• Isómeros SMILES: C=CC1=CC(=CC=C1)[N+](=O)[O-]
• Peso molecular: 149.15
• Reaxy-Rn: 2042423
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042423&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Styrenes 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 - Styrene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 149.150 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.048 Da
• Monoisotopic Mass: 149.048 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 162.000
• 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

Referencias

1. Lihua Zhu, Huan Zhang, Huaze Zhu, Huan Fu, Anna Kroner, Zhiqing Yang, Hengqiang Ye, Bing Hui Chen, Rafael Luque.  (2022)  Controlling nanostructures of PtNiCo/C trimetallic nanocatalysts and relationship of structure-catalytic performance for selective hydrogenation of nitroarenes.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2022.08.012]

2. Wei Haisheng, Song Huaxing, Ren Yujing, Yan Xiaorui, Fang Geqian, Wang Wenhua, Ren Wanzhong, Zhu Mingyuan, Lin Jian.  (2022)  Solvent-free synthesis of Co@NC catalyst with Co—N species as active sites for chemoselective hydrogenation of nitro compounds.  Science China-Materials,  66  (1): (169-178).  [PMID:] [10.1007/s40843-022-2108-4]

3. Muhong Li, Shanyong Chen, Qike Jiang, Qingliang Chen, Xuan Wang, Yong Yan, Jian Liu, Changchang Lv, Weiping Ding, Xuefeng Guo.  (2021)  Origin of the Activity of Co–N–C Catalysts for Chemoselective Hydrogenation of Nitroarenes.  ACS Catalysis,      [PMID:] [10.1021/acscatal.0c05479]

4. Du Xiaorui, Huang Yike, Pan Xiaoli, Han Bing, Su Yang, Jiang Qike, Li Mingrun, Tang Hailian, Li Gao, Qiao Botao.  (2020)  Size-dependent strong metal-support interaction in TiO2 supported Au nanocatalysts.  Nature Communications,  11  (1): (1-8).  [PMID:33199710] [10.1038/s41467-020-19484-4]

5. Xin Wang, Yi-Fan Jiang, Ya-Nan Liu, An-Wu Xu.  (2018)  Erbium oxide as a novel support for palladium nanocatalysts with strong metal–support interactions: remarkable catalytic performance in hydrogenation reactions.  NEW JOURNAL OF CHEMISTRY,  42  (24): (19901-19907).  [PMID:] [10.1039/C8NJ05199B]

6. Jing Li, Xiaorui Yan, Yujing Ren, Tiantian Liu, Kairui Li, Haisheng Wei.  (2024)  Synergy of metallic Co and Co-N species in highly dispersed Co based catalyst for enhanced nitroarene hydrogenation.  FUEL,      [PMID:] [10.1016/j.fuel.2024.132567]