(10-phosphonodecyl)phosphonic acid

• ChemBase ID: 143605
• Molecular Formular: C10H24O6P2
• Molecular Mass: 302.241482
• Monoisotopic Mass: 302.10481175
• SMILES: C(CCCCCP(=O)(O)O)CCCCP(=O)(O)O
• Canonical SMILES: OP(=O)(CCCCCCCCCCP(=O)(O)O)O
• InChI: InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)
• InChIKey: AYQDAYSTSMCOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10-phosphonodecyl)phosphonic acid
• IUPAC Traditional name: 10-phosphonodecylphosphonic acid
• Synonyms: 1,10-Decanediphosphonic acid; Decyl-1,10-diphosphonic acid; 1,10-Decyldiphosphonic acid

Database IDs

• CAS Number: 5943-21-5
• MDL Number: MFCD18785729
• PubChem SID: 162237823
• PubChem CID: 14122813

CALCULATED PROPERTIES

• Acid pKa: 1.5095321
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.0429506
• LogD (pH = 7.4): -4.180244
• Log P: 0.53507704
• Molar Refractivity: 69.7506 cm^3
• Polarizability: 27.723112 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-203 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C10H24O6P2

DETAILS

Sigma Aldrich - 737410

Application
Used in the modification of oxide surfaces and also in the synthesis of nanotube templates.1,2
Packaging
1 g in glass bottle