benzyl 2-(dimethoxyphosphoryl)acetate

• ChemBase ID: 74966
• Molecular Formular: C11H15O5P
• Molecular Mass: 258.207561
• Monoisotopic Mass: 258.06571021
• SMILES: P(=O)(OC)(OC)CC(=O)OCc1ccccc1
• Canonical SMILES: COP(=O)(CC(=O)OCc1ccccc1)OC
• InChI: InChI=1S/C11H15O5P/c1-14-17(13,15-2)9-11(12)16-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• InChIKey: QYLGNJMIOVHLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(dimethoxyphosphoryl)acetate
• IUPAC Traditional name: benzyl 2-(dimethoxyphosphoryl)acetate
• Synonyms: Dimethyl (benzyloxycarbonyl)methylphosphonate 98%

Database IDs

• CAS Number: 57443-18-2
• MDL Number: MFCD01872507
• PubChem SID: 162039884
• PubChem CID: 2773759

CALCULATED PROPERTIES

• Acid pKa: 14.457616
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3030815
• LogD (pH = 7.4): 1.3030815
• Log P: 1.3030815
• Molar Refractivity: 61.9803 cm^3
• Polarizability: 25.043764 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-150°C/0.1mm

Safety Information

• Storage Warning: Harmful