ethyl 6,8-dibromo-2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 79405
• Molecular Formular: C12H8Br2O4
• Molecular Mass: 375.99752
• Monoisotopic Mass: 373.87893274
• SMILES: o1c(=O)c(cc2c1c(cc(c2)Br)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Br)cc(c2oc1=O)Br
• InChI: InChI=1S/C12H8Br2O4/c1-2-17-11(15)8-4-6-3-7(13)5-9(14)10(6)18-12(8)16/h3-5H,2H2,1H3
• InChIKey: FERPJUOPTLEUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dibromo-2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-dibromo-2-oxochromene-3-carboxylate
• Synonyms: ethyl 6,8-dibromo-2-oxo-2H-chromene-3-carboxylate

Database IDs

• CAS Number: 2199-89-5
• MDL Number: MFCD00173736
• PubChem SID: 162044168
• PubChem CID: 1241308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6441433
• LogD (pH = 7.4): 3.6441433
• Log P: 3.6441433
• Molar Refractivity: 72.3862 cm^3
• Polarizability: 27.991714 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true