4-Bromo-3-nitrotoluene - AR , CAS No.5326-34-1

CAS: 5326-34-1 Cat. No.: B113808 Fórmula: C₇H₆BrNO₂ Peso molecular: 216.03 Beilstein Registry Number: 5(4)860 Número CE: 226-203-6

GRADE & PURITY AR

Synonyms

Benzene, 1-bromo-4-methyl-2-nitro- | CK2356 | FT-0617833 | SCHEMBL810629 | UNII-MG8CU54QET | 4-Bromo-3-nitrotoluene | TOLUENE, 4-BROMO-3-NITRO- | 4-Bromo-3-nitrotoluene, technical grade, 90% | MFCD00024180 | MG8CU54QET | B1854 | 3-Nitro-4-bromotoluene | A

Storage

Room temperature

Shipped In

Normal

Visão geral

4-Bromo-3-nitrotoluene (2-bromo-5-methylnitrobenzene, 1-bromo-4-methyl-2-nitrobenzene) is a halonitrobenzene. It has been synthesized from 4-methyl-2-nitroaniline and confirmed by 1H NMR. The crystal structure of 1-bromo-4-methyl-2-nitrobenzene is found to be orthorhombic in the Pna21 space group. Its enthalpy of vaporization at boiling point has been determined.
4-Bromo-3-nitrotoluene may be used as a starting material in the synthesis of 2-bromo-5-methylaniline and as a reagent in the synthesis of 2-nitro-4:4′-dimethyl-diphenyl by reacting with p-iodotoluene.

Specifications

Sinónimos

Benzene, 1-bromo-4-methyl-2-nitro- | CK2356 | FT-0617833 | SCHEMBL810629 | UNII-MG8CU54QET | 4-Bromo-3-nitrotoluene | TOLUENE, 4-BROMO-3-NITRO- | 4-Bromo-3-nitrotoluene, technical grade, 90% | MFCD00024180 | MG8CU54QET | B1854 | 3-Nitro-4-bromotoluene | A

Especificações e pureza

AR

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

AR

Nomes e identificadores

Pubchem Sid

508809594

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809594

Sorrisos canónicos

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

IUPAC Name

1-bromo-4-methyl-2-nitrobenzene

InChIKey

UPBUTKQMDPHQAQ-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

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

WGK Alemanha

3

Número UN

2811

Peso molecular

216.03

Beilstein

5(4)860

Reaxy-Rn

1945925

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1945925&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: 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
• 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

• Solubilidade: Solubility in Methanol almost transparency
• Ponto de congelamento (°C): 31 °C
• Ponto de inflamação (°C): 113℃
• Ponto de ebulição (°C): 151.5-152.5°C
• Ponto de fusão (°C): 29-32°C
• Peso molecular: 216.030 g/mol
• XLogP3: 2.900
• 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