Benzophenone-4,4'-dicarboxylic Acid - ≥95%(HPLC)(T) , CAS No.964-68-1

CAS: 964-68-1 Cat. No.: B153134 Molecular Weight: 270.24 EC Number: 678-034-6

GRADE & PURITY ≥95%(HPLC)(T)

Synonyms

4-(4-carboxybenzoyl)benzoic acid | Oprea1_430654 | SCHEMBL69729 | LFEWXDOYPCWFHR-UHFFFAOYSA-N | B1741 | Benzoic acid, 4,4'-carbonylbis- | FT-0654156 | YSWG018 | 4,4 inverted exclamation mark -Carbonyldibenzoic Acid | A845597 | FS-4859 | 4,4'-Dicarboxybenz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-carboxybenzoyl)benzoic acid | Oprea1_430654 | SCHEMBL69729 | LFEWXDOYPCWFHR-UHFFFAOYSA-N | B1741 | Benzoic acid, 4, 4'-carbonylbis- | FT-0654156 | YSWG018 | 4, 4 inverted exclamation mark -Carbonyldibenzoic Acid | A845597 | FS-4859 | 4, 4'-Dicarboxybenz

Specifications & Purity

≥95%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488190518
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190518
• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O)C(=O)O
• IUPAC Name: 4-(4-carboxybenzoyl)benzoic acid
• InChIKey: LFEWXDOYPCWFHR-UHFFFAOYSA-N
• INCHI: 1S/C15H10O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8H,(H,17,18)(H,19,20)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O)C(=O)O
• Molecular Weight: 270.24
• Reaxy-Rn: 2132106
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2132106&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aryl ketone - Dicarboxylic acid or derivatives - Ketone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 270.240 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 270.053 Da
• Monoisotopic Mass: 270.053 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 351.000
• 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