[(4-methoxyphenyl)methyl]phosphonic acid

• ChemBase ID: 74995
• Molecular Formular: C8H11O4P
• Molecular Mass: 202.144301
• Monoisotopic Mass: 202.03949546
• SMILES: P(=O)(O)(Cc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)CP(=O)(O)O
• InChI: InChI=1S/C8H11O4P/c1-12-8-4-2-7(3-5-8)6-13(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)
• InChIKey: XUAVFSMXCWTYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl]phosphonic acid
• IUPAC Traditional name: (4-methoxyphenyl)methylphosphonic acid
• Synonyms: (4-Methoxybenzyl)phosphonic acid

Database IDs

• CAS Number: 40299-61-4
• MDL Number: MFCD00960984
• PubChem SID: 162039913
• PubChem CID: 2773797

CALCULATED PROPERTIES

• Acid pKa: 1.7334372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9428841
• LogD (pH = 7.4): -2.0164285
• Log P: 0.349041
• Molar Refractivity: 48.3776 cm^3
• Polarizability: 18.941109 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true