2,3-dibromo-4-oxobut-2-enoic acid

• ChemBase ID: 76928
• Molecular Formular: C4H2Br2O3
• Molecular Mass: 257.86488
• Monoisotopic Mass: 255.83706792
• SMILES: OC(=O)/C(=C(\Br)/C=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)
• InChIKey: NCNYEGJDGNOYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-4-oxobut-2-enoic acid; (2E)-2,3-dibromo-4-oxobut-2-enoic acid
• IUPAC Systematic name: (2E)-2,3-Dibromo-4-oxo-2-butenoic acid -3,4-dibromo-5-hydroxy-2(5H)-furanone (1:1)
• IUPAC Traditional name: 2,3-dibromo-4-oxobut-2-enoic acid; (2E)-2,3-dibromo-4-oxobut-2-enoic acid
• Synonyms: 2,3-Dibromomalealdehydic acid; Mucobromic acid; 2,3-Dibromo-4-oxo-2-butenoic acid; Mucobromic acid; (2Z)-2,3-Dibromo-4-oxobut-2-enoic acid; 2,3-Dibromomalealdehydic acidDibromomalealdehydic acidDibromoaldehydoacrylic acid; Mucobromic acid; 2,3-二溴丁烯醛酸; 粘溴酸

Database IDs

• CAS Number: 21577-50-4; 488-11-9
• EC Number: 207-670-5
• MDL Number: MFCD00063745
• Beilstein Number: 1705707
• PubChem SID: 24886035; 162041827; 24897300
• PubChem CID: 24897300; 2723705
• Chemspider ID: 22236714
• Wikipedia Title: Mucobromic_acid

CALCULATED PROPERTIES

• Acid pKa: 0.6907729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5994582
• LogD (pH = 7.4): -2.6213908
• 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

• Solubility: methanol: soluble0.1 g/mL, clear
• Apperance: white solid
• Melting Point: 120-124 °C; 120-124 °C(lit.); 122-124 °C
• Boiling Point: 619.7 °C
• Flash Point: 328.6 °C
• Vapor Pressure: 5.96E-18 mmHg at 25 °C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• Main Hazard: burns skin and eyes
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥99.0% (T); 95+%; 99%
• Grade: purum
• Ignition Residue: ≤0.3%
• Linear Formula: OHCCBr=CBrCOOH

DETAILS

Sigma Aldrich - M89625

Packaging
25, 100 g in glass bottle