1,4-dibromobutane-2,3-dione

• ChemBase ID: 111751
• Molecular Formular: C4H4Br2O2
• Molecular Mass: 243.88136
• Monoisotopic Mass: 241.85780337
• SMILES: BrCC(=O)C(=O)CBr
• Canonical SMILES: BrCC(=O)C(=O)CBr
• InChI: InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2
• InChIKey: RZMOICJDRADLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromobutane-2,3-dione
• IUPAC Traditional name: 1,4-dibromobutanedione
• Synonyms: sym-DIBROMODIACETYL; 1,4-Dibromodiacetyl; 1,4-Dibromo-2,3-butanedione; alpha,alpha'-Dibromobiacetyl; 1,4-二溴双乙酰; 1,4-二溴-2,3-丁二酮

Database IDs

• CAS Number: 6305-43-7
• EC Number: 228-615-1
• MDL Number: MFCD00000205
• Beilstein Number: 970154
• PubChem SID: 162097101; 24893797
• PubChem CID: 22747

CALCULATED PROPERTIES

• Acid pKa: 13.94005
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8411776
• LogD (pH = 7.4): 1.8411775
• Log P: 1.8411776
• Molar Refractivity: 37.0142 cm^3
• Polarizability: 14.449385 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C; 117-119 °C(lit.)

Safety Information

• RTECS: EK2850000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 2811; UN3261
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; II
• Risk Statements: 22-34; 36/37/38
• Safety Statements: 26-27-37/39; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: BrCH2COCOCH2Br

DETAILS

MP Biomedicals - 05220760

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D39169

Packaging
25, 100 g in glass bottle