diethyl propylphosphonate

• ChemBase ID: 74950
• Molecular Formular: C7H17O3P
• Molecular Mass: 180.181841
• Monoisotopic Mass: 180.09153103
• SMILES: P(=O)(OCC)(OCC)CCC
• Canonical SMILES: CCCP(=O)(OCC)OCC
• InChI: InChI=1S/C7H17O3P/c1-4-7-11(8,9-5-2)10-6-3/h4-7H2,1-3H3
• InChIKey: RUIKOPXSCCGLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl propylphosphonate
• IUPAC Traditional name: diethyl propylphosphonate
• Synonyms: Diethyl propylphosphonate

Database IDs

• CAS Number: 18812-51-6
• MDL Number: MFCD00015139
• PubChem SID: 162039868
• PubChem CID: 140428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4568449
• LogD (pH = 7.4): 1.4568449
• Log P: 1.4568449
• Molar Refractivity: 45.0362 cm^3
• Polarizability: 18.330648 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%