3-bromo-2-oxopropanoic acid hydrate

• ChemBase ID: 75045
• Molecular Formular: C3H5BrO4
• Molecular Mass: 184.9734
• Monoisotopic Mass: 183.93712064
• SMILES: O=C(C(=O)O)CBr.O
• Canonical SMILES: OC(=O)C(=O)CBr.O
• InChI: InChI=1S/C3H3BrO3.H2O/c4-1-2(5)3(6)7;/h1H2,(H,6,7);1H2
• InChIKey: RQYDPLZNPJYABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-oxopropanoic acid hydrate
• IUPAC Traditional name: bromopyruvic acid hydrate
• Synonyms: 3-Bromopyruvic acid hydrate; 3-Bromo-2-oxopropanoic acid hydrate

Database IDs

• CAS Number: 206860-50-6
• MDL Number: MFCD00149107
• PubChem SID: 162039963
• PubChem CID: 44118703

CALCULATED PROPERTIES

• Acid pKa: 1.7912446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5205314
• LogD (pH = 7.4): -2.7371578
• Log P: 0.78871304
• Molar Refractivity: 25.7264 cm^3
• Polarizability: 10.159609 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82°C

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive/Keep Cold