(12-phosphonododecyl)phosphonic acid

• ChemBase ID: 141092
• Molecular Formular: C12H28O6P2
• Molecular Mass: 330.294642
• Monoisotopic Mass: 330.13611188
• SMILES: C(CCCCCCP(=O)(O)O)CCCCCP(=O)(O)O
• Canonical SMILES: OP(=O)(CCCCCCCCCCCCP(=O)(O)O)O
• InChI: InChI=1S/C12H28O6P2/c13-19(14,15)11-9-7-5-3-1-2-4-6-8-10-12-20(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18)
• InChIKey: BEPFDRNIALBIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12-phosphonododecyl)phosphonic acid
• IUPAC Traditional name: 12-phosphonododecylphosphonic acid
• Synonyms: (12-Phosphonododecyl)phosphonic acid; (12-膦酰基十二烷基)膦酸

Database IDs

• CAS Number: 7450-59-1
• MDL Number: MFCD09836227
• PubChem SID: 162235327
• PubChem CID: 22323437

CALCULATED PROPERTIES

• Acid pKa: 1.5095321
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.2024722
• LogD (pH = 7.4): -3.3397658
• Log P: 1.3755554
• Molar Refractivity: 78.9526 cm^3
• Polarizability: 31.352177 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-187 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H28O6P2

DETAILS

Sigma Aldrich - 685437

Application
SAMs on metal oxide surfaces. Preparation of organophosphonate multilayers on silicon and gold surfaces.1,2,3
Packaging
1 g in glass bottle