diethyl [(3,5-dimethoxyphenyl)methyl]phosphonate

• ChemBase ID: 167336
• Molecular Formular: C13H21O5P
• Molecular Mass: 288.276601
• Monoisotopic Mass: 288.1126604
• SMILES: c1c(cc(cc1CP(=O)(OCC)OCC)OC)OC
• Canonical SMILES: CCOP(=O)(Cc1cc(OC)cc(c1)OC)OCC
• InChI: InChI=1S/C13H21O5P/c1-5-17-19(14,18-6-2)10-11-7-12(15-3)9-13(8-11)16-4/h7-9H,5-6,10H2,1-4H3
• InChIKey: VYWCMXXBAOVBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(3,5-dimethoxyphenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (3,5-dimethoxyphenyl)methylphosphonate
• Synonyms: P-[(3,5-Dimethoxyphenyl)methyl]phosphonic Acid Diethyl Ester; Diethyl 3,5-Dimethoxybenzylphosphonate

Database IDs

• CAS Number: 108957-75-1
• PubChem SID: 162261469
• PubChem CID: 11437684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9475245
• LogD (pH = 7.4): 1.9475245
• Log P: 1.9475245
• Molar Refractivity: 73.3026 cm^3
• Polarizability: 29.27984 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Transparent Oil