4-Nitrobenzyl bromide - ≥99% , CAS No.100-11-8

CAS: 100-11-8 Cat. No.: N100516 Formula: C₇H₆BrNO₂ Peso molecolare: 216.03 Beilstein Registry Number: 5334 Numero EC: 202-820-6

GRADE & PURITY ≥99%

Synonyms

N0181 | FT-0619217 | W-108975 | 4-Nitrobenyl bromide | EN300-16726 | Nitrobenzyl bromide | CX1172 | NSC 4609 | P-NITRO-.ALPHA.-BROMOTOLUENE | NCGC00260261-01 | Z56757346 | alpha-Bromoparanitrotoluene | p-Nitrobenzyl bromide | UNII-QCHRSPCHUE | MFCD0000737

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Sinonimi

N0181 | FT-0619217 | W-108975 | 4-Nitrobenyl bromide | EN300-16726 | Nitrobenzyl bromide | CX1172 | NSC 4609 | P-NITRO-.ALPHA.-BROMOTOLUENE | NCGC00260261-01 | Z56757346 | alpha-Bromoparanitrotoluene | p-Nitrobenzyl bromide | UNII-QCHRSPCHUE | MFCD0000737

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Protected from light,Room temperature,Argon charged

Spedito in

FedEx DG Service

Purezza

≥99%

Nomi e identificatori

• Pubchem Sid: 508809696
• Sorrisi canonici: C1=CC(=CC=C1CBr)[N+](=O)[O-]
• IUPAC Name: 1-(bromomethyl)-4-nitrobenzene
• InChIKey: VOLRSQPSJGXRNJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
• Isomeri SMILES: C1=CC(=CC=C1CBr)[N+](=O)[O-]
• WGK Germania: 3
• RTECS: XS7967000
• Numero UN: 3261
• Gruppo di imballaggio: II
• Peso molecolare: 216.03
• Beilstein: 5334
• Reaxy-Rn: 742796
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742796&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 Benzyl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzyl halide - Benzyl bromide - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organobromide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: C-nitro compound - benzyl bromides

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: It hydrolyzes in water. Soluble in alcohol and ether.Soluble in benzene.
• Sensibilità: light sensitive ;air sensitive
• Punto di fusione (°C): 96-101℃
• Peso molecolare: 216.030 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 214.958 Da
• Monoisotopic Mass: 214.958 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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. Fanshu Xiang, Baokang Jin.  (2023)  Study on electrochemical reduction mechanism of p-nitrophenylacetic acid prepared by electrocarboxylation.  JOURNAL OF ELECTROANALYTICAL CHEMISTRY,      [PMID:] [10.1016/j.jelechem.2023.117408]

2. Lihui Yang, Xiao Zhao, Manjun Lei, Jie Sun, Lei Yang, Yifeng Shen, Qiangqiang Zhao.  (2020)  Facile construction of thermo-responsive Pickering emulsion for esterification reaction in phase transfer catalysis system.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2020.111335]

3. Xie Wei, Zhang Jian, Zeng Yanbo, Wang Hailong, Yang Yiwen, Zhai Yunyun, Miao Dongwei, Li Lei.  (2020)  Highly sensitive and selective detection of 4-nitroaniline in water by a novel fluorescent sensor based on molecularly imprinted poly(ionic liquid).  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  412  (23): (5653-5661).  [PMID:32621093] [10.1007/s00216-020-02785-4]

4. Mu Ding, Lang Chen, Yuwei Xu, Bo Chen, Jie Ding, Rulei Wu, Chao Huang, Yi He, Yongdong Jin, Chuanqin Xia.  (2019)  Efficient capture of Tc/Re(VII, IV) by a viologen-based organic polymer containing tetraaza macrocycles.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2019.122581]

5. Tao Xing, Kai Zhang.  (2015)  Syntheses of novel soluble carborane polyimides with ultrahigh thermal stability.  POLYMER INTERNATIONAL,  64  (12): (1715-1721).  [PMID:] [10.1002/pi.4971]

6. Ping Li, Shan Zhang, Nannan Fan, Haibin Xiao, Wen Zhang, Wei Zhang, Hui Wang, Bo Tang.  (2014)  Quantitative Fluorescence Ratio Imaging of Intralysosomal Chloride Ions with Single Excitation/Dual Maximum Emission.  CHEMISTRY-A EUROPEAN JOURNAL,  20  (37): (11760-11767).  [PMID:25098912] [10.1002/chem.201402999]

7. Hao Dai, Ziyi Deng, Yanbo Zeng, Jian Zhang, Yiwen Yang, Qinyan Ma, Wenling Hu, Longhua Guo, Lei Li, Shulin Wan, Haiying Liu.  (2020)  Highly sensitive determination of 4-nitrophenol with coumarin-based fluorescent molecularly imprinted poly (ionic liquid).  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:32504958] [10.1016/j.jhazmat.2020.122854]