diethyl [(2,6-dichlorophenyl)methyl]phosphonate

• ChemBase ID: 85373
• Molecular Formular: C11H15Cl2O3P
• Molecular Mass: 297.114761
• Monoisotopic Mass: 296.01358633
• SMILES: P(=O)(Cc1c(cccc1Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1c(Cl)cccc1Cl)OCC
• InChI: InChI=1S/C11H15Cl2O3P/c1-3-15-17(14,16-4-2)8-9-10(12)6-5-7-11(9)13/h5-7H,3-4,8H2,1-2H3
• InChIKey: WMVJGOZIAJRFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2,6-dichlorophenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (2,6-dichlorophenyl)methylphosphonate
• Synonyms: 1,3-Dichloro-2-[(diethoxyphosphoryl)methyl]benzene; Diethyl (2,6-dichlorobenzyl)phosphonate

Database IDs

• CAS Number: 63909-56-8
• MDL Number: MFCD00125512
• PubChem SID: 162072489
• PubChem CID: 2795329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.468069
• LogD (pH = 7.4): 3.468069
• Log P: 3.468069
• Molar Refractivity: 69.9858 cm^3
• Polarizability: 28.047298 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant