4-Bromo-2-nitrotoluene - ≥98%(GC) , CAS No.60956-26-5

CAS: 60956-26-5 Cat. No.: B153120 Fórmula: C₇H₆BrNO₂ Peso molecular: 216.03 Beilstein Registry Number: 5(4)860 Número EC: 262-536-3

CALIDAD & PUREZA ≥98%(GC)

Synonyms

AC-1724 | F9995-1033 | AM20060687 | J-514687 | 1-methyl-2-nitro-4-bromobenzene | HMS547G04 | SR-01000632438-1 | SCHEMBL375669 | SY004081 | NCGC00340962-01 | AB01864 | 4-brom-2-nitrotoluol | EN300-124451 | 5-Bromo-2-methylnitrobenzene | FT-0617796 | A8474

Storage

Room temperature

Shipped In

Normal

Descripción general

General description：

4-Bromo-2-nitrotoluene is a nitrotoluene derivative. It can be synthesized by the regioselective bromination of o-nitrotoluene.

application：
4-Bromo-2-nitrotoluene may be used as a starting material in the synthesis of the following:

4-bromo-2-nitrobenzylidene

4-bromo-2-nitrobenzaldehyde

4-bromo-2-chlorotoluene

4-bromo-2-nitrobenzoic acid by oxidation

6-bromoindole by Batcho-Leimgruber indole synthesis

3-(4-bromo-2-nitrophenyl)-2-[2-(tert-butyldimethylsilanyloxy)ethyl]-N-(2,4-dichloro-6-iodophenyl)-N-methoxymethylacrylamide

Especificaciones

Sinónimos

AC-1724 | F9995-1033 | AM20060687 | J-514687 | 1-methyl-2-nitro-4-bromobenzene | HMS547G04 | SR-01000632438-1 | SCHEMBL375669 | SY004081 | NCGC00340962-01 | AB01864 | 4-brom-2-nitrotoluol | EN300-124451 | 5-Bromo-2-methylnitrobenzene | FT-0617796 | A8474

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

488187761

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187761

Sonrisas canónicas

CC1=C(C=C(C=C1)Br)[N+](=O)[O-]

IUPAC Name

4-bromo-1-methyl-2-nitrobenzene

InChIKey

KZNXALJXBRSMFL-UHFFFAOYSA-N

INCHI

1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3

Isómeros SMILES

CC1=C(C=C(C=C1)Br)[N+](=O)[O-]

WGK Alemania

3

Peso molecular

216.03

Beilstein

5(4)860

Reaxy-Rn

2328190

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2328190&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

• Punto de inflamación (°F): 230°F
• Punto de inflamación (°C): >110℃
• Punto de ebullición (°C): 256 °C
• Punto de fusión (°C): 46 °C
• Peso molecular: 216.030 g/mol
• XLogP3: 3.100
• 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