8-bromo-6-methyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36439
• Molecular Formular: C11H7BrO3
• Molecular Mass: 267.07548
• Monoisotopic Mass: 265.95785608
• SMILES: c1(cc(c2c(c1)c(=O)c(co2)C=O)Br)C
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2Br)C
• InChI: InChI=1S/C11H7BrO3/c1-6-2-8-10(14)7(4-13)5-15-11(8)9(12)3-6/h2-5H,1H3
• InChIKey: VGVYSTVFILNSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11899819
• PubChem SID: 160999746
• PubChem CID: 25220106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3802814
• LogD (pH = 7.4): 2.3802814
• Log P: 2.3802814
• Molar Refractivity: 59.101 cm^3
• Polarizability: 22.198359 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false