4-Bromo-2-nitroaniline - ≥98% , CAS No.875-51-4

CAS: 875-51-4 Cat. No.: B122481 Fórmula: C₆H₅BrN₂O₂ Peso molecular: 217.02 Beilstein Registry Number: 12(3)1670 Número CE: 629-579-3

GRADE & PURITY ≥98%

Synonyms

NSC 37396 | 2-Nitro-4-bromoaniline | 4-Bromo-2-nitroaniline, 97% | 4-bromo-2-nitrophenylamine | 4-Bromo-2-nitro-phenylamine | NSC37396 | NSC-37396 | AC-907/25005375 | VU0549288-1 | AI3-15013 | EN300-36305 | 4-Bromo-2-nitroaniline | 4-bromo-2-nitro-aniline

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

NSC 37396 | 2-Nitro-4-bromoaniline | 4-Bromo-2-nitroaniline, 97% | 4-bromo-2-nitrophenylamine | 4-Bromo-2-nitro-phenylamine | NSC37396 | NSC-37396 | AC-907/25005375 | VU0549288-1 | AI3-15013 | EN300-36305 | 4-Bromo-2-nitroaniline | 4-bromo-2-nitro-aniline

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488184482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184482
• Sorrisos canónicos: C1=CC(=C(C=C1Br)[N+](=O)[O-])N
• IUPAC Name: 4-bromo-2-nitroaniline
• InChIKey: ZCWBZRBJSPWUPG-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
• SMILES isoméricas: C1=CC(=C(C=C1Br)[N+](=O)[O-])N
• WGK Alemanha: 3
• RTECS: BW9370000
• Peso molecular: 217.02
• Beilstein: 12(3)1670
• Reaxy-Rn: 2210198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210198&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 Aniline and substituted anilines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 111-114°C
• Peso molecular: 217.020 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 215.953 Da
• Monoisotopic Mass: 215.953 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 159.000
• 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