ethyl 4-(diethoxyphosphoryl)benzoate

• ChemBase ID: 74913
• Molecular Formular: C13H19O5P
• Molecular Mass: 286.260721
• Monoisotopic Mass: 286.09701034
• SMILES: P(=O)(c1ccc(cc1)C(=O)OCC)(OCC)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)P(=O)(OCC)OCC
• InChI: InChI=1S/C13H19O5P/c1-4-16-13(14)11-7-9-12(10-8-11)19(15,17-5-2)18-6-3/h7-10H,4-6H2,1-3H3
• InChIKey: NGVFPROCAZKXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(diethoxyphosphoryl)benzoate
• IUPAC Traditional name: ethyl 4-(diethoxyphosphoryl)benzoate
• Synonyms: Diethyl [(4-ethoxycarbonyl)phenyl]phosphonate; Ethyl 4-(diethoxyphosphoryl)benzoate

Database IDs

• CAS Number: 17067-92-4
• MDL Number: MFCD02093115
• PubChem SID: 162039831
• PubChem CID: 2773693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1093
• LogD (pH = 7.4): 3.1093
• Log P: 3.1093
• Molar Refractivity: 72.4821 cm^3
• Polarizability: 28.643639 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant