Benzophenone-2,4,5-tricarboxylic Acid - ≥98%(T) , CAS No.135989-69-4

CAS: 135989-69-4 Cat. No.: B152433 Molecular Weight: 314.25 EC Number: 678-159-6

GRADE & PURITY ≥98%(T)

Synonyms

MFCD08276278 | AKOS025401996 | AC-27910 | A886894 | B2421 | DTXSID60468021 | 5-benzoylbenzene-1,2,4-tricarboxylic Acid | 2,4,5-Tricarboxybenzophenone | Benzophenone-2,4,5-tricarboxylic Acid | 2,4,5-benzophenone tricarboxylic acid | SCHEMBL15793780

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD08276278 | AKOS025401996 | AC-27910 | A886894 | B2421 | DTXSID60468021 | 5-benzoylbenzene-1, 2, 4-tricarboxylic Acid | 2, 4, 5-Tricarboxybenzophenone | Benzophenone-2, 4, 5-tricarboxylic Acid | 2, 4, 5-benzophenone tricarboxylic acid | SCHEMBL15793780

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488197577
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197577
• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: 5-benzoylbenzene-1,2,4-tricarboxylic acid
• InChIKey: OGQPSIOWWYARAZ-UHFFFAOYSA-N
• INCHI: 1S/C16H10O7/c17-13(8-4-2-1-3-5-8)9-6-11(15(20)21)12(16(22)23)7-10(9)14(18)19/h1-7H,(H,18,19)(H,20,21)(H,22,23)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2C(=O)O)C(=O)O)C(=O)O
• Molecular Weight: 314.25
• Reaxy-Rn: 3431080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3431080&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 Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid - Benzoic acid or derivatives - Aryl ketone - Benzoyl - Ketone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

• Solubility: Soluble in Methanol
• Molecular Weight: 314.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 314.043 Da
• Monoisotopic Mass: 314.043 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 507.000
• 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