hexylphosphonic acid

• ChemBase ID: 303757
• Molecular Formular: C6H15O3P
• Molecular Mass: 166.155261
• Monoisotopic Mass: 166.07588097
• SMILES: CCCCCCP(=O)(O)O
• Canonical SMILES: CCCCCCP(=O)(O)O
• InChI: InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)
• InChIKey: GJWAEWLHSDGBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexylphosphonic acid
• IUPAC Traditional name: hexylphosphonic acid
• Synonyms: n-Hexylphosphonic acid; 正己基磷酸

Database IDs

• CAS Number: 4721-24-8
• MDL Number: MFCD00013961

CALCULATED PROPERTIES

• Acid pKa: 1.810562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.366019
• LogD (pH = 7.4): -1.4346657
• Log P: 0.92299485
• Molar Refractivity: 40.3774 cm^3
• Polarizability: 16.02756 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 108-110°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A