diethyl (3-hydroxyphenyl)phosphonate

• ChemBase ID: 74931
• Molecular Formular: C10H15O4P
• Molecular Mass: 230.197461
• Monoisotopic Mass: 230.07079559
• SMILES: P(=O)(c1cccc(c1)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1cccc(c1)O)OCC
• InChI: InChI=1S/C10H15O4P/c1-3-13-15(12,14-4-2)10-7-5-6-9(11)8-10/h5-8,11H,3-4H2,1-2H3
• InChIKey: NXNQMKQLDMKXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3-hydroxyphenyl)phosphonate
• IUPAC Traditional name: diethyl 3-hydroxyphenylphosphonate
• Synonyms: (3-Hydroxyphenyl)phosphonic acid diethyl ester; Diethyl (3-hydroxyphenyl)phosphonate 98%

Database IDs

• CAS Number: 33733-32-3
• MDL Number: MFCD01112119
• PubChem SID: 162039849
• PubChem CID: 2773717

CALCULATED PROPERTIES

• Acid pKa: 8.458118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3343232
• LogD (pH = 7.4): 2.29848
• Log P: 2.3348
• Molar Refractivity: 57.6891 cm^3
• Polarizability: 22.97478 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant