octylphosphonic acid

• ChemBase ID: 143546
• Molecular Formular: C8H19O3P
• Molecular Mass: 194.208421
• Monoisotopic Mass: 194.1071811
• SMILES: CCCCCCCCP(=O)(O)O
• Canonical SMILES: CCCCCCCCP(=O)(O)O
• InChI: InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)
• InChIKey: NJGCRMAPOWGWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octylphosphonic acid
• IUPAC Traditional name: octylphosphonic acid
• Synonyms: n-Octylphosphonic acid; OPA; Octylphosphonic acid; 1-Octanephosphonic acid; 1-Octylphosphonic acid; N-Octylphosphonic acid; 1-辛基磷酸

Database IDs

• CAS Number: 4724-48-5
• EC Number: 225-218-5
• MDL Number: MFCD00015841
• Beilstein Number: 1764242
• PubChem SID: 162237764
• PubChem CID: 78452

CALCULATED PROPERTIES

• Acid pKa: 1.810562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5255406
• LogD (pH = 7.4): -0.5941873
• Log P: 1.7634733
• Molar Refractivity: 49.5794 cm^3
• Polarizability: 19.675154 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 100-102°C; 93-98 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H19O3P

DETAILS

Sigma Aldrich - 735914

Packaging
1, 5 g in glass bottle