diethyl [(2,5-dichlorophenyl)methyl]phosphonate

• ChemBase ID: 285480
• Molecular Formular: C11H15Cl2O3P
• Molecular Mass: 297.114761
• Monoisotopic Mass: 296.01358633
• SMILES: P(=O)(Cc1c(ccc(c1)Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1cc(Cl)ccc1Cl)OCC
• InChI: InChI=1S/C11H15Cl2O3P/c1-3-15-17(14,16-4-2)8-9-7-10(12)5-6-11(9)13/h5-7H,3-4,8H2,1-2H3
• InChIKey: RCXBPHNDURWDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2,5-dichlorophenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (2,5-dichlorophenyl)methylphosphonate
• Synonyms: diethyl [(2,5-dichlorophenyl)methyl]phosphonate

Database IDs

• MDL Number: MFCD20731268
• PubChem SID: 180671011
• PubChem CID: 10803930

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: 28.038273 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 3.02

Product Information

• Purity: 95%