(3S,4S)-3-bromo-4-hydroxyoxolan-2-one

• ChemBase ID: 64797
• Molecular Formular: C4H5BrO3
• Molecular Mass: 180.9847
• Monoisotopic Mass: 179.94220602
• SMILES: C1[C@@H]([C@@H](C(=O)O1)Br)O
• Canonical SMILES: O[C@H]1COC(=O)[C@H]1Br
• InChI: InChI=1S/C4H5BrO3/c5-3-2(6)1-8-4(3)7/h2-3,6H,1H2/t2-,3-/m0/s1
• InChIKey: STBJYHHQISGKMF-HRFVKAFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-bromo-4-hydroxyoxolan-2-one
• IUPAC Traditional name: (3S,4S)-3-bromo-4-hydroxyoxolan-2-one
• Synonyms: (3S,4S)-3-Bromo-4-hydroxydihydrofuran-2-one

Database IDs

• CAS Number: 117858-88-5
• MDL Number: MFCD11706998
• PubChem SID: 162030536
• PubChem CID: 11008543

CALCULATED PROPERTIES

• Acid pKa: 13.096859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.055483807
• LogD (pH = 7.4): 0.055482946
• Log P: 0.055483818
• Molar Refractivity: 28.8883 cm^3
• Polarizability: 11.957125 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%