dimethyl [3-(4-bromophenyl)-3-chloro-1-hydroxyprop-2-en-1-yl]phosphonate

• ChemBase ID: 79734
• Molecular Formular: C11H13BrClO4P
• Molecular Mass: 355.549281
• Monoisotopic Mass: 353.94233521
• SMILES: P(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)(OC)OC
• Canonical SMILES: COP(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)OC
• InChI: InChI=1S/C11H13BrClO4P/c1-16-18(15,17-2)11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,11,14H,1-2H3
• InChIKey: ZMMXPZIFOLWFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [3-(4-bromophenyl)-3-chloro-1-hydroxyprop-2-en-1-yl]phosphonate
• IUPAC Traditional name: dimethyl 3-(4-bromophenyl)-3-chloro-1-hydroxyprop-2-en-1-ylphosphonate
• Synonyms: dimethyl [3-(4-bromophenyl)-3-chloro-1-hydroxyallyl]phosphonate

Database IDs

• MDL Number: MFCD00204884
• PubChem SID: 162044497
• PubChem CID: 5373974

CALCULATED PROPERTIES

• Acid pKa: 11.968604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5928066
• LogD (pH = 7.4): 2.5927951
• Log P: 2.5928068
• Molar Refractivity: 74.9075 cm^3
• Polarizability: 29.51252 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true