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

• ChemBase ID: 180551
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C1(CC(=O)c2cc(ccc2O1)Br)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CC(O2)(C)C
• InChI: InChI=1S/C11H11BrO2/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5H,6H2,1-2H3
• InChIKey: KMLKUNVLSWKFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99853-21-1
• PubChem SID: 164236461
• PubChem CID: 14755364

CALCULATED PROPERTIES

• Acid pKa: 14.87522
• 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: 22.351238 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true