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

CAS: 7745-93-9 Cat. No.: B137032 Molecular Weight: 216.03 Beilstein Registry Number: 5334 EC Number: 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

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

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488186065
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186065
• Canonical Smiles: 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
• Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])Br
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Ether
• Boil Point(°C): 175 °C/38 mmHg
• Melt Point(°C): 77 °C
• Molecular Weight: 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