3-Fluoro-5-(2-nitrophenyl)benzoic acid - ≥97% , CAS No.1393442-54-0

CAS: 1393442-54-0 Cat. No.: F958059 Molecular Weight: 261.21 PubChem CID: 74892518

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=CC(=CC(=C2)F)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 3-fluoro-5-(2-nitrophenyl)benzoic acid
• InChIKey: VDJDXZBBVRDUMI-UHFFFAOYSA-N
• INCHI: 1S/C13H8FNO4/c14-10-6-8(5-9(7-10)13(16)17)11-3-1-2-4-12(11)15(18)19/h1-7H,(H,16,17)
• Isomeric SMILES: C1=CC=C(C(=C1)C2=CC(=CC(=C2)F)C(=O)O)[N+](=O)[O-]
• PubChem CID: 74892518
• Molecular Weight: 261.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organonitrogen compounds Organic salts Organooxygen compounds Organofluorides Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic nitro compound - C-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 - Organohalogen compound - Organic salt - Organofluoride - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 261.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 261.044 Da
• Monoisotopic Mass: 261.044 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 357.000
• 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