2-bromo-1-(3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-one

• ChemBase ID: 814194
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C(=O)(CBr)C1CCc2c(O1)cccc2
• Canonical SMILES: BrCC(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C11H11BrO2/c12-7-9(13)11-6-5-8-3-1-2-4-10(8)14-11/h1-4,11H,5-7H2
• InChIKey: HPTKNVTUACARLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-dihydro-2H-1-benzopyran-2-yl)ethanone
• Synonyms: 2-bromo-1-(chroman-2-yl)ethanone

Database IDs

• CAS Number: 115749-41-2

CALCULATED PROPERTIES

• Acid pKa: 16.13256
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.042436
• LogD (pH = 7.4): 3.042436
• Log P: 3.042436
• Molar Refractivity: 57.5495 cm^3
• Polarizability: 22.279797 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%