diethyl [hydroxy(phenyl)methyl]phosphonate

• ChemBase ID: 113291
• Molecular Formular: C11H17O4P
• Molecular Mass: 244.224041
• Monoisotopic Mass: 244.08644565
• SMILES: P(=O)(C(c1ccccc1)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(c1ccccc1)O)OCC
• InChI: InChI=1S/C11H17O4P/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3
• InChIKey: SLNMJVMGIXUXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [hydroxy(phenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl hydroxy(phenyl)methylphosphonate
• Synonyms: diethyl [hydroxy(phenyl)methyl]phosphonate

Database IDs

• MDL Number: MFCD00187502
• PubChem SID: 162097812
• PubChem CID: 238674

CALCULATED PROPERTIES

• Acid pKa: 11.748442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9727855
• LogD (pH = 7.4): 1.9727663
• Log P: 1.9727857
• Molar Refractivity: 61.7471 cm^3
• Polarizability: 24.846853 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.427

Product Information

• Purity: 95+%