2,5-dibromohexane-3,4-dione

• ChemBase ID: 136827
• Molecular Formular: C6H8Br2O2
• Molecular Mass: 271.93452
• Monoisotopic Mass: 269.8891035
• SMILES: CC(C(=O)C(=O)C(C)Br)Br
• Canonical SMILES: CC(C(=O)C(=O)C(Br)C)Br
• InChI: InChI=1S/C6H8Br2O2/c1-3(7)5(9)6(10)4(2)8/h3-4H,1-2H3
• InChIKey: QISBUOBKMZFWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromohexane-3,4-dione
• IUPAC Traditional name: 2,5-dibromohexane-3,4-dione
• Synonyms: 2,5-Dibromo-3,4-hexanedione

Database IDs

• CAS Number: 39081-91-9
• EC Number: 254-275-9
• MDL Number: MFCD00013247
• PubChem SID: 162231095
• PubChem CID: 162361

CALCULATED PROPERTIES

• Acid pKa: 14.39285
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9787061
• LogD (pH = 7.4): 2.9787061
• Log P: 2.9787061
• Molar Refractivity: 46.002 cm^3
• Polarizability: 17.92891 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.766 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3CH(Br)COCOCH(Br)CH3