8-bromo-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 287024
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: O=C1COc2c(cccc2Br)C1
• Canonical SMILES: Brc1cccc2c1OCC(=O)C2
• InChI: InChI=1S/C9H7BrO2/c10-8-3-1-2-6-4-7(11)5-12-9(6)8/h1-3H,4-5H2
• InChIKey: GIOQDMYJFVLYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 8-bromo-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 8-Bromochroman-3-one

Database IDs

• CAS Number: 133118-80-6
• MDL Number: MFCD12828263
• PubChem SID: 180672555
• PubChem CID: 19087148

CALCULATED PROPERTIES

• Acid pKa: 13.004164
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.25303
• LogD (pH = 7.4): 2.2530289
• Log P: 2.25303
• Molar Refractivity: 48.4436 cm^3
• Polarizability: 18.750864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%