(2R,3S)-2,3-dibromobutanedioic acid

• ChemBase ID: 146532
• Molecular Formular: C4H4Br2O4
• Molecular Mass: 275.88016
• Monoisotopic Mass: 273.84763261
• SMILES: [C@@H]([C@@H](C(=O)O)Br)(C(=O)O)Br
• Canonical SMILES: Br[C@H]([C@@H](C(=O)O)Br)C(=O)O
• InChI: InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/t1-,2+
• InChIKey: FJWGRXKOBIVTFA-XIXRPRMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-dibromobutanedioic acid
• IUPAC Traditional name: (2R,3S)-2,3-dibromobutanedioic acid
• Synonyms: (2R,3S)-2,3-Dibromosuccinic acid; meso-2,3-Dibromosuccinic acid; 内消旋-2,3-二溴丁二酸

Database IDs

• CAS Number: 608-36-6; 608-35-5
• EC Number: 208-396-9
• MDL Number: MFCD00066439
• Beilstein Number: 1725173
• Merck Index: 143029
• PubChem SID: 24846700; 162240726
• PubChem CID: 641611

CALCULATED PROPERTIES

• Acid pKa: 1.7142133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8188894
• LogD (pH = 7.4): -5.5520663
• Log P: 1.2513744
• Molar Refractivity: 38.2824 cm^3
• Polarizability: 15.712094 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-290 °C; 288-290 °C(lit.); ca 280°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥97.0% (T); 95+%; 98%
• Grade: purum
• Linear Formula: HO2CCH(Br)CH(Br)CO2H

DETAILS

Sigma Aldrich - 105473

Packaging
500 g in poly bottle