11-phosphonoundecanoic acid

• ChemBase ID: 139893
• Molecular Formular: C11H23O5P
• Molecular Mass: 266.271081
• Monoisotopic Mass: 266.12831047
• SMILES: C(CCCCCP(=O)(O)O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCP(=O)(O)O
• InChI: InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)
• InChIKey: PPPBZNXJGBLLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-phosphonoundecanoic acid
• IUPAC Traditional name: 11-phosphonoundecanoic acid
• Synonyms: 11-Phosphonoundecanoic acid; 11-膦酰基十一酸

Database IDs

• CAS Number: 4494-24-0
• MDL Number: MFCD09265114
• PubChem SID: 24885414; 162234140
• PubChem CID: 16218330

CALCULATED PROPERTIES

• Acid pKa: 1.8102486
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1921437
• LogD (pH = 7.4): -3.024277
• Log P: 1.7527354
• Molar Refractivity: 65.0478 cm^3
• Polarizability: 25.792854 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H23O5P

DETAILS

Sigma Aldrich - 678031

Packaging
1 g in glass bottle