methyl 2-(2,4-dichloro-5-fluorophenyl)-2-oxoacetate

• ChemBase ID: 94163
• Molecular Formular: C9H5Cl2FO3
• Molecular Mass: 251.0386032
• Monoisotopic Mass: 249.9599776
• SMILES: O=C(c1cc(c(cc1Cl)Cl)F)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C9H5Cl2FO3/c1-15-9(14)8(13)4-2-7(12)6(11)3-5(4)10/h2-3H,1H3
• InChIKey: ZWTAIVQLGQAACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4-dichloro-5-fluorophenyl)-2-oxoacetate
• IUPAC Traditional name: methyl 2-(2,4-dichloro-5-fluorophenyl)-2-oxoacetate
• Synonyms: Methyl 2-(2,4-dichloro-5-fluorobenzene)-2-oxoacetate

Database IDs

• MDL Number: MFCD09258918
• PubChem SID: 162080818
• PubChem CID: 45933606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2205062
• LogD (pH = 7.4): 3.2205062
• Log P: 3.2205062
• Molar Refractivity: 52.8508 cm^3
• Polarizability: 20.42988 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant