2,3,4-Trifluoro-5-nitrobenzoic acid - ≥97% , CAS No.197520-71-1

CAS: 197520-71-1 Cat. No.: T587952 Molecular Weight: 221.09 EC Number: 800-139-4 PubChem CID: 15871241

GRADE & PURITY ≥97%

Synonyms

SY005294 | 2,3,4-Trifluoro-5-nitro benzoic acid | AKOS015893055 | FT-0701481 | 2,3,4-TRIFLUORO-5-NITROBENZOIC ACID | 2,3,4-Trifluoro-5-nitro-benzoic acid | 2,3,4-TRIFLUORO-5-NITROBENZOICACID | AM61390 | RUBIDIUMHEXAFLUOROARSENATE | BCMIOBTWFPSPJJ-UHFFFAOY

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SY005294 | 2, 3, 4-Trifluoro-5-nitro benzoic acid | AKOS015893055 | FT-0701481 | 2, 3, 4-TRIFLUORO-5-NITROBENZOIC ACID | 2, 3, 4-Trifluoro-5-nitro-benzoic acid | 2, 3, 4-TRIFLUORO-5-NITROBENZOICACID | AM61390 | RUBIDIUMHEXAFLUOROARSENATE | BCMIOBTWFPSPJJ-UHFFFAOY

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C(=C1[N+](=O)[O-])F)F)F)C(=O)O
• IUPAC Name: 2,3,4-trifluoro-5-nitrobenzoic acid
• InChIKey: BCMIOBTWFPSPJJ-UHFFFAOYSA-N
• INCHI: 1S/C7H2F3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1H,(H,12,13)
• Isomeric SMILES: C1=C(C(=C(C(=C1[N+](=O)[O-])F)F)F)C(=O)O
• PubChem CID: 15871241
• Molecular Weight: 221.09

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: 2-halobenzoic acids 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - 2-halobenzoic acid or derivatives - Nitrobenzene - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Nitroaromatic compound - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organic salt - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 221.090 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 220.994 Da
• Monoisotopic Mass: 220.994 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 282.000
• 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