diethyl [(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phosphonate

• ChemBase ID: 77555
• Molecular Formular: C19H33O4P
• Molecular Mass: 356.436681
• Monoisotopic Mass: 356.21164617
• SMILES: Oc1c(cc(cc1C(C)(C)C)CP(=O)(OCC)OCC)C(C)(C)C
• Canonical SMILES: CCOP(=O)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCC
• InChI: InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3
• InChIKey: GJDRKHHGPHLVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (3,5-di-tert-butyl-4-hydroxyphenyl)methylphosphonate
• Synonyms: Diethyl (3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate

Database IDs

• MDL Number: MFCD00227871
• PubChem SID: 162042427
• PubChem CID: 70421

CALCULATED PROPERTIES

• Acid pKa: 10.742183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2385607
• LogD (pH = 7.4): 5.238366
• Log P: 5.238563
• Molar Refractivity: 99.6889 cm^3
• Polarizability: 39.374794 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant