2-Bromo-5-fluoro-4-nitrobenzoic acid - ≥97% , CAS No.1805189-72-3

CAS: 1805189-72-3 Cat. No.: B999463 Molecular Weight: 264.01 PubChem CID: 118995003

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)[N+](=O)[O-])Br)C(=O)O
• IUPAC Name: 2-bromo-5-fluoro-4-nitrobenzoic acid
• InChIKey: YHWXPVUSPPRQLC-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrFNO4/c8-4-2-6(10(13)14)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
• PubChem CID: 118995003
• Molecular Weight: 264.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Halogenated fatty acids Fluorobenzenes Bromobenzenes Branched fatty acids Unsaturated fatty acids Vinylogous halides Vinyl fluorides Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Fluoroalkenes Bromoalkenes Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Nitrobenzene - Benzoic acid - Nitroaromatic compound - 1-carboxy-2-haloaromatic compound - Benzoyl - Halogenated fatty acid - Halobenzene - Fluorobenzene - Bromobenzene - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Vinylogous halide - Organic nitro compound - C-nitro compound - Fluoroalkene - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Vinyl bromide - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organic hyponitrite - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid 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: 264.000 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 262.923 Da
• Monoisotopic Mass: 262.923 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 257.000
• 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