(4-ethoxyphenyl)phosphonic acid

• ChemBase ID: 83029
• Molecular Formular: C8H11O4P
• Molecular Mass: 202.144301
• Monoisotopic Mass: 202.03949546
• SMILES: P(=O)(c1ccc(cc1)OCC)(O)O
• Canonical SMILES: CCOc1ccc(cc1)P(=O)(O)O
• InChI: InChI=1S/C8H11O4P/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
• InChIKey: ORUZLAKPEKBACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxyphenyl)phosphonic acid
• IUPAC Traditional name: 4-ethoxyphenylphosphonic acid
• Synonyms: 4-ethoxyphenylphosphonic acid

Database IDs

• MDL Number: MFCD00019973
• PubChem SID: 162070148
• PubChem CID: 2779466

CALCULATED PROPERTIES

• Acid pKa: 1.7466935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6940532
• LogD (pH = 7.4): -2.2059538
• Log P: 0.5682
• Molar Refractivity: 48.4582 cm^3
• Polarizability: 18.911793 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true