(4-phosphonophenyl)phosphonic acid

• ChemBase ID: 74884
• Molecular Formular: C6H8O6P2
• Molecular Mass: 238.071642
• Monoisotopic Mass: 237.97961124
• SMILES: P(=O)(c1ccc(cc1)P(=O)(O)O)(O)O
• Canonical SMILES: OP(=O)(c1ccc(cc1)P(=O)(O)O)O
• InChI: 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)
• InChIKey: JHDJUJAFXNIIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phosphonophenyl)phosphonic acid
• IUPAC Traditional name: 4-phosphonophenylphosphonic acid
• Synonyms: Phenylene-1,4-diphosphonic acid; Benzene-1,4-diphosphonic acid

Database IDs

• CAS Number: 880-68-2
• MDL Number: MFCD00475582
• PubChem SID: 162039802
• PubChem CID: 2773663

CALCULATED PROPERTIES

• Acid pKa: 1.2185805
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.619774
• LogD (pH = 7.4): -6.6476154
• Log P: -1.0898
• Molar Refractivity: 48.4348 cm^3
• Polarizability: 19.000383 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >260°C

Safety Information

• Storage Warning: Corrosive/Harmful/Hygroscopic