2-Bromo-4-fluoro-6-nitroaniline - ≥95% , CAS No.10472-88-5

CAS: 10472-88-5 Cat. No.: B131696 Molecular Weight: 235.01 EC Number: 641-202-4

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758341
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758341
• Canonical Smiles: C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)F
• IUPAC Name: 2-bromo-4-fluoro-6-nitroaniline
• InChIKey: HCYDUPDSEDHSQB-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrFN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2
• Isomeric SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)F
• Molecular Weight: 235.01
• Reaxy-Rn: 2837564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2837564&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: Nitroaromatic compounds 2-bromoanilines Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organofluorides Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 2-bromoaniline - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl bromide - 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 - Organic oxide - Organobromide - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Primary amine - Amine - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - 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

• Melt Point(°C): 77 °C
• Molecular Weight: 235.010 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 233.944 Da
• Monoisotopic Mass: 233.944 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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