2-bromobutanedioic acid

• ChemBase ID: 140238
• Molecular Formular: C4H5BrO4
• Molecular Mass: 196.9841
• Monoisotopic Mass: 195.93712064
• SMILES: C(C(C(=O)O)Br)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)Br
• InChI: InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
• InChIKey: QQWGVQWAEANRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobutanedioic acid
• IUPAC Traditional name: bromosuccinic acid
• Synonyms: Bromosuccinic acid; 溴琥珀酸; 溴丁二酸

Database IDs

• CAS Number: 923-06-8
• EC Number: 213-087-7
• MDL Number: MFCD00004213
• Beilstein Number: 1723556
• Merck Index: 141437
• PubChem SID: 24850096; 24892047; 162234482
• PubChem CID: 73557

CALCULATED PROPERTIES

• Acid pKa: 2.5777862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5507097
• LogD (pH = 7.4): -5.9892483
• Log P: 0.4264457
• Molar Refractivity: 30.9097 cm^3
• Polarizability: 12.511331 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163 °C; 161-163 °C(lit.); 164-166°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (w/w) (HPLC); 96%; 98%
• Grade: purum
• Ignition Residue: ≤0.1%
• Impurities: ~3% fumaric acid
• Linear Formula: HOOCCH2CHBrCOOH

DETAILS

Sigma Aldrich - B81204

Packaging
25, 100 g in glass bottle