(2Z)-2,3-dibromo-4-oxobut-2-enoic acid

• ChemBase ID: 25023
• Molecular Formular: C4H2Br2O3
• Molecular Mass: 257.86488
• Monoisotopic Mass: 255.83706792
• SMILES: C(=C(\C=O)/Br)(\C(=O)O)/Br
• Canonical SMILES: O=C/C(=C(\C(=O)O)/Br)/Br
• InChI: InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
• InChIKey: NCNYEGJDGNOYJX-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2,3-dibromo-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2Z)-2,3-dibromo-4-oxobut-2-enoic acid
• Synonyms: 2,3-Dibromomalealdehydic acid; Mucobromic acid; (2Z)-2,3-Dibromo-4-oxobut-2-enoic acid; 粘溴酸

Database IDs

• CAS Number: 488-11-9
• EC Number: 207-670-5
• MDL Number: MFCD00063745
• Beilstein Number: 1705707
• PubChem SID: 160988330
• PubChem CID: 3033972

CALCULATED PROPERTIES

• Acid pKa: 0.59077287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6039362
• LogD (pH = 7.4): -2.6214497
• Log P: 0.90778995
• Molar Refractivity: 38.9002 cm^3
• Polarizability: 14.847452 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-124°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%

REFERENCES

• CAUTION!: the dry nitrodialdehyde salt is potentially explosive.
• Precursor of the sodium salt of nitromalondialdehyde, a valuable intermediate for heterocyclic synthesis: Org. Synth. Coll., 4, 844 (1963):