(4-phosphonobutyl)phosphonic acid

• ChemBase ID: 74888
• Molecular Formular: C4H12O6P2
• Molecular Mass: 218.082002
• Monoisotopic Mass: 218.01091136
• SMILES: P(=O)(O)(O)CCCCP(=O)(O)O
• Canonical SMILES: OP(=O)(CCCCP(=O)(O)O)O
• InChI: InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)
• InChIKey: JKTORXLUQLQJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phosphonobutyl)phosphonic acid
• IUPAC Traditional name: 4-phosphonobutylphosphonic acid
• Synonyms: 1,4-Diphosphonobutane; Butane-1,4-diphosphonic acid

Database IDs

• CAS Number: 4671-77-6
• MDL Number: MFCD01631212
• PubChem SID: 162039806
• PubChem CID: 437082

CALCULATED PROPERTIES

• Acid pKa: 1.509526
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.564386
• LogD (pH = 7.4): -6.701679
• Log P: -1.9863582
• Molar Refractivity: 42.1446 cm^3
• Polarizability: 16.945423 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive