8-bromo-6-chloro-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 101597
• Molecular Formular: C10H4BrClO4
• Molecular Mass: 303.49336
• Monoisotopic Mass: 301.89814829
• SMILES: c1(c(=O)oc2c(c1)cc(cc2Br)Cl)C(=O)O
• Canonical SMILES: Clc1cc2cc(C(=O)O)c(=O)oc2c(c1)Br
• InChI: InChI=1S/C10H4BrClO4/c11-7-3-5(12)1-4-2-6(9(13)14)10(15)16-8(4)7/h1-3H,(H,13,14)
• InChIKey: PATFNWFBOLWPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-chloro-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 8-bromo-6-chloro-2-oxochromene-3-carboxylic acid
• Synonyms: 8-bromo-6-chloro-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 213749-64-5
• MDL Number: MFCD03406937
• PubChem SID: 162088229
• PubChem CID: 2815850

CALCULATED PROPERTIES

• Acid pKa: 2.250134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32335815
• LogD (pH = 7.4): -0.775785
• Log P: 2.7434
• Molar Refractivity: 60.0505 cm^3
• Polarizability: 23.086649 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%