4-Fluoro-5'-nitrobiphenyl-3,3'-dicarboxylic acid - ≥95% , CAS No.1373232-53-1

CAS: 1373232-53-1 Cat. No.: F1022384 Molecular Weight: 305.21 PubChem CID: 70699827

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O)C(=O)O)F
• IUPAC Name: 5-(3-carboxy-5-nitrophenyl)-2-fluorobenzoic acid
• InChIKey: CKJZZCYBUBGGBB-UHFFFAOYSA-N
• INCHI: 1S/C14H8FNO6/c15-12-2-1-7(6-11(12)14(19)20)8-3-9(13(17)18)5-10(4-8)16(21)22/h1-6H,(H,17,18)(H,19,20)
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O)C(=O)O)F
• PubChem CID: 70699827
• Molecular Weight: 305.21

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: Nitrobenzoic acids and derivatives 2-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic salts Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Biphenyl - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Benzoic acid or derivatives - Benzoic acid - Nitroaromatic compound - 1-carboxy-2-haloaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous 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 - Organonitrogen compound - Organohalogen compound - Organic salt - Organofluoride - 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: 305.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 305.034 Da
• Monoisotopic Mass: 305.034 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 465.000
• 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