5-(3,5-Dicarboxyphenyl)-2-fluorobenzoic acid - ≥97% , CAS No.1261984-63-7

CAS: 1261984-63-7 Cat. No.: D180922 Molecular Weight: 304.2 PubChem CID: 53228351

GRADE & PURITY ≥97%

Synonyms

DTXSID30691884 | 1261984-63-7 | 5-(3-carboxy-4-fluorophenyl)benzene-1,3-dicarboxylic acid | AKOS015888573 | BS-20356 | [1,1'-Biphenyl]-3,3',5-tricarboxylic acid, 4'-fluoro- | MFCD18322532 | 4'-Fluoro-[1,1'-biphenyl]-3,3',5-tricarboxylicacid | 5-(3,5-DICAR

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID30691884 | 1261984-63-7 | 5-(3-carboxy-4-fluorophenyl)benzene-1, 3-dicarboxylic acid | AKOS015888573 | BS-20356 | [1, 1'-Biphenyl]-3, 3', 5-tricarboxylic acid, 4'-fluoro- | MFCD18322532 | 4'-Fluoro-[1, 1'-biphenyl]-3, 3', 5-tricarboxylicacid | 5-(3, 5-DICAR

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O)F
• IUPAC Name: 5-(3-carboxy-4-fluorophenyl)benzene-1,3-dicarboxylic acid
• InChIKey: YBMRDJSVFYJTFH-UHFFFAOYSA-N
• INCHI: 1S/C15H9FO6/c16-12-2-1-7(6-11(12)15(21)22)8-3-9(13(17)18)5-10(4-8)14(19)20/h1-6H,(H,17,18)(H,19,20)(H,21,22)
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O)F
• PubChem CID: 53228351
• Molecular Weight: 304.2

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: M-phthalic acid and derivatives Halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Meta_phthalic_acid - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organofluoride - 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: 304.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 304.038 Da
• Monoisotopic Mass: 304.038 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 443.000
• 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