diethyl (2,4-dichlorobenzoyl)phosphonate

• ChemBase ID: 85982
• Molecular Formular: C11H13Cl2O4P
• Molecular Mass: 311.098281
• Monoisotopic Mass: 309.99285089
• SMILES: P(=O)(C(=O)c1c(cc(cc1)Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(=O)c1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C11H13Cl2O4P/c1-3-16-18(15,17-4-2)11(14)9-6-5-8(12)7-10(9)13/h5-7H,3-4H2,1-2H3
• InChIKey: LFLLBPWHWUMURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2,4-dichlorobenzoyl)phosphonate
• IUPAC Traditional name: diethyl 2,4-dichlorobenzoylphosphonate
• Synonyms: diethyl (2,4-dichlorobenzoyl)phosphonate

Database IDs

• MDL Number: MFCD00099519
• PubChem SID: 162073098
• PubChem CID: 2797015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.298251
• LogD (pH = 7.4): 3.298251
• Log P: 3.298251
• Molar Refractivity: 70.9605 cm^3
• Polarizability: 28.189892 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true