7-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 814452
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C1C(Oc2cc(ccc2C1=O)Br)(C)C
• Canonical SMILES: O=C1CC(C)(C)Oc2c1ccc(c2)Br
• InChI: InChI=1S/C11H11BrO2/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5H,6H2,1-2H3
• InChIKey: QCVDUIIUXMKXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-bromo-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 7-bromo-2,2-dimethylchroman-4-one

Database IDs

• CAS Number: 130200-01-0

CALCULATED PROPERTIES

• Acid pKa: 14.959781
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7774682
• LogD (pH = 7.4): 2.7774682
• Log P: 2.7774682
• Molar Refractivity: 57.7441 cm^3
• Polarizability: 22.351345 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%