2-Bromo-4-nitrotoluene - ≥98%(GC) , CAS No.7745-93-9

CAS: 7745-93-9 Cat. No.: B137032 Peso molecular: 216.03 Beilstein Registry Number: 5334 Número EC: 231-809-9

GRADE & PURITY ≥98%(GC)

Synonyms

2-Bromo-1-methyl-4-nitrobenzene # | EN300-21698 | 4-nitro-2-bromo toluene | NSC402166 | NSC-402166 | 2-Bromo-1-methyl-4-nitrobenzene | 2-Bromo-4nitrotoluene | 2-Bromo-4-nitrotoluene | 2-bromo-4-nitro-toluene | 2-Bromo4-nitrotoluene | 1-Bromo-2-methyl-5-ni

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Bromo-1-methyl-4-nitrobenzene # | EN300-21698 | 4-nitro-2-bromo toluene | NSC402166 | NSC-402166 | 2-Bromo-1-methyl-4-nitrobenzene | 2-Bromo-4nitrotoluene | 2-Bromo-4-nitrotoluene | 2-bromo-4-nitro-toluene | 2-Bromo4-nitrotoluene | 1-Bromo-2-methyl-5-ni

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488186065
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186065
• Sonrisas canónicas: CC1=C(C=C(C=C1)[N+](=O)[O-])Br
• IUPAC Name: 2-bromo-1-methyl-4-nitrobenzene
• InChIKey: XFZFJQHXWJIBQV-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
• Isómeros SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])Br
• Peso molecular: 216.03
• Beilstein: 5334
• Reaxy-Rn: 1941232
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1941232&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: Nitrotoluenes Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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

• Solubilidad: Soluble in Ether
• Punto de ebullición (°C): 175 °C/38 mmHg
• Punto de fusión (°C): 77 °C
• Peso molecular: 216.030 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• 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: 157.000
• 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