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

• ChemBase ID: 812955
• Molecular Formular: C10H6BrClO2
• Molecular Mass: 273.51044
• Monoisotopic Mass: 271.92396911
• SMILES: c1(cc(c2OCC(=Cc2c1)C=O)Br)Cl
• Canonical SMILES: O=CC1=Cc2c(OC1)c(Br)cc(c2)Cl
• InChI: InChI=1S/C10H6BrClO2/c11-9-3-8(12)2-7-1-6(4-13)5-14-10(7)9/h1-4H,5H2
• InChIKey: NPOCHWIEQCJRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-chloro-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 8-bromo-6-chloro-2H-chromene-3-carbaldehyde
• Synonyms: 8-BROMO-6-CHLORO-2H-CHROMENE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885271-03-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8259525
• LogD (pH = 7.4): 2.8259525
• Log P: 2.8259525
• Molar Refractivity: 58.8958 cm^3
• Polarizability: 22.341602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%