1,4-Phenylenediphosphonic Acid - ≥98% , CAS No.880-68-2

CAS: 880-68-2 Cat. No.: P160737 Molecular Weight: 238.07 EC Number: 807-567-0 PubChem CID: 2773663

GRADE & PURITY ≥98%

Synonyms

AKOS017345057 | 1,4-Phenylenebis(phosphonic acid) | doi:10.14272/JHDJUJAFXNIIIW-UHFFFAOYSA-N.1 | p-Phenylenediphosphonic acid | MFCD00475582 | 1,4-Benzenediphosphonic Acid | 1,4-benzene-diphosphonic acid | (4-phosphonophenyl)phosphonic Acid | SCHEMBL21717

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS017345057 | 1, 4-Phenylenebis(phosphonic acid) | doi:10.14272/JHDJUJAFXNIIIW-UHFFFAOYSA-N.1 | p-Phenylenediphosphonic acid | MFCD00475582 | 1, 4-Benzenediphosphonic Acid | 1, 4-benzene-diphosphonic acid | (4-phosphonophenyl)phosphonic Acid | SCHEMBL21717

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761846
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761846
• Canonical Smiles: C1=CC(=CC=C1P(=O)(O)O)P(=O)(O)O
• IUPAC Name: (4-phosphonophenyl)phosphonic acid
• InChIKey: JHDJUJAFXNIIIW-UHFFFAOYSA-N
• INCHI: 1S/C6H8O6P2/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-4H,(H2,7,8,9)(H2,10,11,12)
• Isomeric SMILES: C1=CC(=CC=C1P(=O)(O)O)P(=O)(O)O
• PubChem CID: 2773663
• Molecular Weight: 238.07
• Reaxy-Rn: 2846072

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organic phosphonic acids Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organophosphonic acid derivative - Organophosphonic acid - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 288 °C
• Molecular Weight: 238.070 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 237.98 Da
• Monoisotopic Mass: 237.98 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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