2,3-dibromopropanoic acid

• ChemBase ID: 68863
• Molecular Formular: C3H4Br2O2
• Molecular Mass: 231.87066
• Monoisotopic Mass: 229.85780337
• SMILES: C(=O)(C(CBr)Br)O
• Canonical SMILES: OC(=O)C(CBr)Br
• InChI: InChI=1S/C3H4Br2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)
• InChIKey: ZMYAKSMZTVWUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromopropanoic acid
• IUPAC Traditional name: propanoic acid, 2,3-dibromo-
• Synonyms: 2,3-Dibromopropionic acid; 2,3-Dibromopropionic acid; α,β-DIBROMOPROPIONIC ACID; 2,3-二溴丙酸

Database IDs

• CAS Number: 600-05-5
• EC Number: 209-981-1
• MDL Number: MFCD00004212
• Beilstein Number: 1721428
• PubChem SID: 162034593; 24848442; 24861094
• PubChem CID: 11746

CALCULATED PROPERTIES

• Acid pKa: 2.2442143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5091919
• LogD (pH = 7.4): -1.9578879
• Log P: 1.5614347
• Molar Refractivity: 32.4525 cm^3
• Polarizability: 13.088953 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~65 °C; 64-66 °C(lit.); 64-66°C
• Boiling Point: 160 °C/20 mmHg(lit.); 160°C/20mm

Safety Information

• Storage Warning: IRRITANT
• RTECS: UF0660000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: CH2BrCHBrCOOH

DETAILS

MP Biomedicals - 05205135

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139947

Packaging
25, 100 g in glass bottle