6-bromo-8-methoxy-2H-chromene-3-carbaldehyde

• ChemBase ID: 279732
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: c12c(OCC(=C1)C=O)c(cc(c2)Br)OC
• Canonical SMILES: O=CC1=Cc2c(OC1)c(OC)cc(c2)Br
• InChI: InChI=1S/C11H9BrO3/c1-14-10-4-9(12)3-8-2-7(5-13)6-15-11(8)10/h2-5H,6H2,1H3
• InChIKey: PONWUBMQESLCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methoxy-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-8-methoxy-2H-chromene-3-carbaldehyde
• Synonyms: 6-bromo-8-methoxy-2H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 885271-15-8
• MDL Number: MFCD04114595
• PubChem SID: 164335642
• PubChem CID: 16228270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0642364
• LogD (pH = 7.4): 2.0642364
• Log P: 2.0642364
• Molar Refractivity: 60.5542 cm^3
• Polarizability: 22.931787 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.807

Product Information

• Purity: 95%; 96%; 98%