4-Bromo-2,3-difluoro-N-methyl-6-nitroaniline - ≥98% , CAS No.1381944-44-0

CAS: 1381944-44-0 Cat. No.: B1025291 Molecular Weight: 267.030

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC1=C(C(=C(C=C1[N+](=O)[O-])Br)F)F
• IUPAC Name: 4-bromo-2,3-difluoro-N-methyl-6-nitroaniline
• InChIKey: FXWJIGIKWQZDQR-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrF2N2O2/c1-11-7-4(12(13)14)2-3(8)5(9)6(7)10/h2,11H,1H3
• Molecular Weight: 267.030

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: Aniline and substituted anilines Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organobromides Organofluorides Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Bromobenzene - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl halide - Aryl bromide - Aryl fluoride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic salt - Amine - Organobromide - Organofluoride - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - 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

• Molecular Weight: 267.030 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 265.95 Da
• Monoisotopic Mass: 265.95 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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