2,3-dibromobutanoic acid

• ChemBase ID: 107489
• Molecular Formular: C4H6Br2O2
• Molecular Mass: 245.89724
• Monoisotopic Mass: 243.87345343
• SMILES: CC(Br)C(Br)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)Br)Br
• InChI: InChI=1S/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: HESQKTULJLBDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromobutanoic acid
• IUPAC Traditional name: 2,3-dibromo-butyric acid
• Synonyms: α,β-DIBROMO-n-BUTYRIC ACID; 2,3-Dibromobutyric acid; 2,3-二溴丁酸

Database IDs

• CAS Number: 600-30-6
• EC Number: 209-992-1
• MDL Number: MFCD00014334
• Beilstein Number: 1721669
• PubChem SID: 162095075
• PubChem CID: 95386

CALCULATED PROPERTIES

• Acid pKa: 2.4081604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9790274
• LogD (pH = 7.4): -1.5367382
• Log P: 1.9780098
• Molar Refractivity: 36.8713 cm^3
• Polarizability: 14.806977 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C; 86°C
• Boiling Point: 100-110°C/2mm; 110°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05203953

MP Biomedicals Rare Chemical collection