[4-(ethoxycarbonyl)phenyl]phosphonic acid

• ChemBase ID: 176683
• Molecular Formular: C9H11O5P
• Molecular Mass: 230.154401
• Monoisotopic Mass: 230.03441008
• SMILES: c1c(ccc(c1)C(=O)OCC)P(=O)(O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)P(=O)(O)O
• InChI: InChI=1S/C9H11O5P/c1-2-14-9(10)7-3-5-8(6-4-7)15(11,12)13/h3-6H,2H2,1H3,(H2,11,12,13)
• InChIKey: CNSKRLSOPSXLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethoxycarbonyl)phenyl]phosphonic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)phenylphosphonic acid
• Synonyms: Ethyl 4-Phosphanobenzoate; 4-Phosphonobenzoic Acid 1-Ethyl Ester

Database IDs

• CAS Number: 75378-49-3
• PubChem SID: 164232593
• PubChem CID: 71751653

CALCULATED PROPERTIES

• Acid pKa: 1.5719714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3060685
• LogD (pH = 7.4): -1.964878
• Log P: 0.9685
• Molar Refractivity: 54.0203 cm^3
• Polarizability: 20.873352 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P353800

Oxidative Heck-Type reaction involving cleavage of a carbon-phosphorus bond of arylphosphonic acids.