6-bromo-2-oxo-2H-chromene-3-carbonyl chloride

• ChemBase ID: 56788
• Molecular Formular: C10H4BrClO3
• Molecular Mass: 287.49396
• Monoisotopic Mass: 285.90323367
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Br)C(=O)Cl
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)C(=O)Cl
• InChI: InChI=1S/C10H4BrClO3/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H
• InChIKey: LHZWVEWBXKXFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-oxo-2H-chromene-3-carbonyl chloride
• IUPAC Traditional name: 6-bromo-2-oxochromene-3-carbonyl chloride
• Synonyms: 6-Bromo-2-oxo-2H-chromene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD01793843
• PubChem SID: 162061551
• PubChem CID: 46779634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.672685
• LogD (pH = 7.4): 2.672685
• Log P: 2.672685
• Molar Refractivity: 59.1042 cm^3
• Polarizability: 22.511496 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