6-bromo-8-(chloromethyl)-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 231170
• Molecular Formular: C11H6BrClO3
• Molecular Mass: 301.52054
• Monoisotopic Mass: 299.91888373
• SMILES: c12c(=O)c(coc1c(cc(c2)Br)CCl)C=O
• Canonical SMILES: ClCc1cc(Br)cc2c1occ(c2=O)C=O
• InChI: InChI=1S/C11H6BrClO3/c12-8-1-6(3-13)11-9(2-8)10(15)7(4-14)5-16-11/h1-2,4-5H,3H2
• InChIKey: XVSISUCIGCDZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-(chloromethyl)-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-8-(chloromethyl)-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Bromo-8-chloromethyl-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD03988525
• PubChem SID: 164287080
• PubChem CID: 2434796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.454102
• LogD (pH = 7.4): 2.454102
• Log P: 2.454102
• Molar Refractivity: 63.9267 cm^3
• Polarizability: 24.192644 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%