6-bromo-4-methyl-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 236677
• Molecular Formular: C11H7BrO4
• Molecular Mass: 283.07488
• Monoisotopic Mass: 281.9527707
• SMILES: c1(c(c2c(oc1=O)ccc(c2)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(C)c(c(=O)o2)C(=O)O
• InChI: InChI=1S/C11H7BrO4/c1-5-7-4-6(12)2-3-8(7)16-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: BWBWVUJRXNIUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methyl-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
• Synonyms: 6-bromo-4-methyl-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD06208402
• PubChem SID: 164292587
• PubChem CID: 56650009

CALCULATED PROPERTIES

• Acid pKa: 2.4270747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50436676
• LogD (pH = 7.4): -1.0753542
• Log P: 2.43875
• Molar Refractivity: 59.5277 cm^3
• Polarizability: 22.885838 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.613

Product Information

• Purity: 95%