ethyl 2-bromo-4,5-difluorobenzoate

• ChemBase ID: 97943
• Molecular Formular: C9H7BrF2O2
• Molecular Mass: 265.0514864
• Monoisotopic Mass: 263.9597479
• SMILES: O=C(c1c(cc(c(c1)F)F)Br)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)c(cc1Br)F
• InChI: InChI=1S/C9H7BrF2O2/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4H,2H2,1H3
• InChIKey: JPLCUBDTWNDHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4,5-difluorobenzoate
• IUPAC Traditional name: ethyl 2-bromo-4,5-difluorobenzoate
• Synonyms: Ethyl 2-bromo-4,5-difluorobenzoate

Database IDs

• MDL Number: MFCD08458105
• PubChem SID: 162084421
• PubChem CID: 26985847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3876872
• LogD (pH = 7.4): 3.3876872
• Log P: 3.3876872
• Molar Refractivity: 50.8875 cm^3
• Polarizability: 19.1766 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true