2-bromocyclohexane-1,3-dione

• ChemBase ID: 45032
• Molecular Formular: C6H7BrO2
• Molecular Mass: 191.02258
• Monoisotopic Mass: 189.96294146
• SMILES: C1(C(=O)CCCC1=O)Br
• Canonical SMILES: O=C1CCCC(=O)C1Br
• InChI: InChI=1S/C6H7BrO2/c7-6-4(8)2-1-3-5(6)9/h6H,1-3H2
• InChIKey: UBUJDMSDEQBNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromocyclohexane-1,3-dione
• IUPAC Traditional name: 2-bromocyclohexane-1,3-dione
• Synonyms: 2-Bromo-1,3-cyclohexanedione; 2-Bromo-cyclohexane-1,3-dione

Database IDs

• CAS Number: 60060-44-8
• MDL Number: MFCD00971951
• PubChem SID: 162049795
• PubChem CID: 2770476

CALCULATED PROPERTIES

• Acid pKa: 6.093125
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5472206
• LogD (pH = 7.4): 0.32536656
• Log P: 1.6458396
• Molar Refractivity: 36.3133 cm^3
• Polarizability: 14.166345 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C
• Partition Coefficient: 0.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%