dibromobut-2-enedioic acid

• ChemBase ID: 146516
• Molecular Formular: C4H2Br2O4
• Molecular Mass: 273.86428
• Monoisotopic Mass: 271.83198254
• SMILES: C(=C(\C(=O)O)/Br)(/C(=O)O)\Br
• Canonical SMILES: Br/C(=C(\C(=O)O)/Br)/C(=O)O
• InChI: InChI=1S/C4H2Br2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)
• InChIKey: PMNMPRXRQYSFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromobut-2-enedioic acid
• IUPAC Traditional name: dibromobut-2-enedioic acid
• Synonyms: Dibromomaleic acid; 二溴马来酸

Database IDs

• CAS Number: 608-37-7
• EC Number: 210-162-6
• MDL Number: MFCD00004207
• Beilstein Number: 1724799
• PubChem SID: 162240711; 24849019; 24861032
• PubChem CID: 6175583

CALCULATED PROPERTIES

• Acid pKa: 1.3382882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5516963
• LogD (pH = 7.4): -5.984772
• Log P: 1.0664062
• Molar Refractivity: 39.8256 cm^3
• Polarizability: 15.478978 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~125 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-28-37
• 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: ≥97.0% (T); 97%
• Grade: purum
• Linear Formula: HO2CC(Br)=C(Br)CO2H

DETAILS

Sigma Aldrich - 150347

Packaging
5, 25 g in glass bottle