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

• ChemBase ID: 812965
• Molecular Formular: C12H10Br2O3
• Molecular Mass: 362.014
• Monoisotopic Mass: 359.89966818
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)OCC)Br)Br
• Canonical SMILES: CCOC(=O)C1=Cc2c(OC1)c(Br)cc(c2)Br
• InChI: InChI=1S/C12H10Br2O3/c1-2-16-12(15)8-3-7-4-9(13)5-10(14)11(7)17-6-8/h3-5H,2,6H2,1H3
• InChIKey: ITVZZUIKVLWBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dibromo-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-dibromo-2H-chromene-3-carboxylate
• Synonyms: 6,8-DIBROMO-2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885271-30-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.885312
• LogD (pH = 7.4): 3.885312
• Log P: 3.885312
• Molar Refractivity: 72.1569 cm^3
• Polarizability: 27.792583 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%