3-Bromo-5-fluoro-2-nitrobenzoic acid - ≥97% , CAS No.1628556-99-9

CAS: 1628556-99-9 Cat. No.: B191326 Molecular Weight: 264.01

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)[N+](=O)[O-])Br)F
• IUPAC Name: 3-bromo-5-fluoro-2-nitrobenzoic acid
• InChIKey: FSQLAPZDEQXCLJ-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrFNO4/c8-5-2-3(9)1-4(7(11)12)6(5)10(13)14/h1-2H,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1C(=O)O)[N+](=O)[O-])Br)F
• Molecular Weight: 264.01
• Reaxy-Rn: 37097369
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37097369&ln=

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: 3-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organobromides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Benzoic acid - Nitroaromatic compound - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl halide - Aryl fluoride - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organic salt - Organobromide - Organofluoride - Organic cation - 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