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

• ChemBase ID: 286957
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: O=C1COCc2c1cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)C(=O)COC2
• InChI: InChI=1S/C9H7BrO2/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-3H,4-5H2
• InChIKey: KOROTCDTJPLXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-1H-2-benzopyran-4-one
• IUPAC Traditional name: 6-bromo-1,3-dihydro-2-benzopyran-4-one
• Synonyms: 6-Bromoisochroman-4-one

Database IDs

• CAS Number: 676134-68-2
• MDL Number: MFCD09744079
• PubChem SID: 180672488
• PubChem CID: 45489802

CALCULATED PROPERTIES

• Acid pKa: 17.072819
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8767517
• LogD (pH = 7.4): 1.8767517
• Log P: 1.8767517
• Molar Refractivity: 49.0916 cm^3
• Polarizability: 18.735525 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%