2-bromo-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 45035
• Molecular Formular: C8H11BrO2
• Molecular Mass: 219.07574
• Monoisotopic Mass: 217.99424159
• SMILES: C1(=O)C(C(=O)CC(C1)(C)C)Br
• Canonical SMILES: BrC1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C8H11BrO2/c1-8(2)3-5(10)7(9)6(11)4-8/h7H,3-4H2,1-2H3
• InChIKey: OCXANUSFMRALNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-bromo-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2-Bromo-5,5-dimethyl-1,3-cyclohexanedione; 2-Bromo-5,5-dimethyl-cyclohexane-1,3-dione

Database IDs

• CAS Number: 1195-91-1
• MDL Number: MFCD00092415
• PubChem SID: 162049798
• PubChem CID: 70958

CALCULATED PROPERTIES

• Acid pKa: 5.743805
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0370975
• LogD (pH = 7.4): 0.583414
• Log P: 2.2329059
• Molar Refractivity: 45.337 cm^3
• Polarizability: 17.743969 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C
• Partition Coefficient: 1.304

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%