6,8-dibromo-2H-chromene-3-carbaldehyde

• ChemBase ID: 812963
• Molecular Formular: C10H6Br2O2
• Molecular Mass: 317.96144
• Monoisotopic Mass: 315.87345343
• SMILES: c1(cc(c2OCC(=Cc2c1)C=O)Br)Br
• Canonical SMILES: O=CC1=Cc2c(OC1)c(Br)cc(c2)Br
• InChI: InChI=1S/C10H6Br2O2/c11-8-2-7-1-6(4-13)5-14-10(7)9(12)3-8/h1-4H,5H2
• InChIKey: BBEJJUHVSRCENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6,8-dibromo-2H-chromene-3-carbaldehyde
• Synonyms: 6,8-DIBROMO-2H-CHROMENE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885271-27-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9906604
• LogD (pH = 7.4): 2.9906604
• Log P: 2.9906604
• Molar Refractivity: 61.7138 cm^3
• Polarizability: 23.425806 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%