2,4-dichloro-6-formylphenyl 2,6-difluorobenzoate

• ChemBase ID: 95572
• Molecular Formular: C14H6Cl2F2O3
• Molecular Mass: 331.0984464
• Monoisotopic Mass: 329.96620585
• SMILES: O(c1c(cc(cc1C=O)Cl)Cl)C(=O)c1c(cccc1F)F
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OC(=O)c1c(F)cccc1F)Cl
• InChI: InChI=1S/C14H6Cl2F2O3/c15-8-4-7(6-19)13(9(16)5-8)21-14(20)12-10(17)2-1-3-11(12)18/h1-6H
• InChIKey: FLDMKNUXCUOARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-formylphenyl 2,6-difluorobenzoate
• IUPAC Traditional name: 2,4-dichloro-6-formylphenyl 2,6-difluorobenzoate
• Synonyms: 2,4-dichloro-6-formylphenyl 2,6-difluorobenzoate

Database IDs

• MDL Number: MFCD00119672
• PubChem SID: 162082221
• PubChem CID: 2780008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.840677
• LogD (pH = 7.4): 4.840677
• Log P: 4.840677
• Molar Refractivity: 74.4873 cm^3
• Polarizability: 27.771273 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true