methyl 6-bromo-8-methoxy-2H-chromene-3-carboxylate

• ChemBase ID: 812959
• Molecular Formular: C12H11BrO4
• Molecular Mass: 299.11734
• Monoisotopic Mass: 297.98407083
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)OC)OC)Br
• Canonical SMILES: COC(=O)C1=Cc2c(OC1)c(OC)cc(c2)Br
• InChI: InChI=1S/C12H11BrO4/c1-15-10-5-9(13)4-7-3-8(12(14)16-2)6-17-11(7)10/h3-5H,6H2,1-2H3
• InChIKey: IAWIMKNVCBGEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-8-methoxy-2H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-8-methoxy-2H-chromene-3-carboxylate
• Synonyms: 6-BROMO-8-METHOXY-2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885271-18-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.60208
• LogD (pH = 7.4): 2.60208
• Log P: 2.60208
• Molar Refractivity: 66.2487 cm^3
• Polarizability: 25.508434 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%