octadecylphosphonic acid

• ChemBase ID: 128696
• Molecular Formular: C18H39O3P
• Molecular Mass: 334.474221
• Monoisotopic Mass: 334.26368174
• SMILES: CCCCCCCCCCCCCCCCCCP(=O)(O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCP(=O)(O)O
• InChI: InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
• InChIKey: FTMKAMVLFVRZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecylphosphonic acid
• IUPAC Traditional name: octadecylphosphonic acid
• Synonyms: n-Octadecylphosphonic acid; Octadecylphosphonic acid; ODPA; n-Octadecylphosphonic acid; Octadecylphosphonic acid; 正十八烷基磷酸; 磷酸正十八酯; 十八烷基膦酸

Database IDs

• CAS Number: 4724-47-4
• EC Number: 225-216-4
• MDL Number: MFCD00015838
• PubChem SID: 162223002
• PubChem CID: 78451
• Wikipedia Title: Octadecylphosphonic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.810562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6768513
• LogD (pH = 7.4): 3.6082046
• Log P: 5.965865
• Molar Refractivity: 95.5894 cm^3
• Polarizability: 38.033096 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 92-98°C; 95-100 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H39O3P

DETAILS

Sigma Aldrich - 715166

Packaging
1 g in glass bottle