5-bromo-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 51151
• Molecular Formular: C6H7BrO4
• Molecular Mass: 223.02138
• Monoisotopic Mass: 221.9527707
• SMILES: C1(=O)C(C(=O)OC(O1)(C)C)Br
• Canonical SMILES: BrC1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C6H7BrO4/c1-6(2)10-4(8)3(7)5(9)11-6/h3H,1-2H3
• InChIKey: VOYYXPWHYIYFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-bromo-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-Bromo-2,2-dimethyl-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 66145-20-8
• MDL Number: MFCD16140268
• PubChem SID: 162055914
• PubChem CID: 14913187

CALCULATED PROPERTIES

• Acid pKa: 8.269251
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2010336
• LogD (pH = 7.4): 1.146775
• Log P: 1.2017711
• Molar Refractivity: 38.6033 cm^3
• Polarizability: 15.773805 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 85 °C; 84-85°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%