hexadecylphosphonic acid

• ChemBase ID: 143604
• Molecular Formular: C16H35O3P
• Molecular Mass: 306.421061
• Monoisotopic Mass: 306.23238161
• SMILES: CCCCCCCCCCCCCCCCP(=O)(O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCP(=O)(O)O
• InChI: InChI=1S/C16H35O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H2,17,18,19)
• InChIKey: JDPSFRXPDJVJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecylphosphonic acid
• IUPAC Traditional name: hexadecylphosphonic acid
• Synonyms: n-Hexadecylphosphonic acid; HDPA; Hexadecylphosphonic acid

Database IDs

• CAS Number: 4721-17-9
• MDL Number: MFCD00015836
• PubChem SID: 162237822
• PubChem CID: 13783525

CALCULATED PROPERTIES

• Acid pKa: 1.810562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.836373
• LogD (pH = 7.4): 2.7677262
• Log P: 5.1253867
• Molar Refractivity: 86.3874 cm^3
• Polarizability: 34.35304 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-93 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H35O3P

DETAILS

Sigma Aldrich - 736244

Packaging
1, 5 g in glass bottle