2-Bromo-5-fluoro-4-nitrophenol - ≥95% , CAS No.1369139-60-5

CAS: 1369139-60-5 Cat. No.: B1037455 Molecular Weight: 236 EC Number: 816-181-1 PubChem CID: 66598465

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Br)O)F)[N+](=O)[O-]
• IUPAC Name: 2-bromo-5-fluoro-4-nitrophenol
• InChIKey: SLYLDENEWMZMFV-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrFNO3/c7-3-1-5(9(11)12)4(8)2-6(3)10/h1-2,10H
• Isomeric SMILES: C1=C(C(=CC(=C1Br)O)F)[N+](=O)[O-]
• PubChem CID: 66598465
• Molecular Weight: 236

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes M-fluorophenols Nitroaromatic compounds O-bromophenols 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Fluorobenzenes Aryl fluorides Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - 2-bromophenol - Nitroaromatic compound - 3-fluorophenol - 2-halophenol - 3-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Bromobenzene - Monocyclic benzene moiety - 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 - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organofluoride - Organobromide - Organic oxide - Organohalogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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: 235.990 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 234.928 Da
• Monoisotopic Mass: 234.928 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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