1-bromo-3-hydroxypropan-2-one

• ChemBase ID: 796260
• Molecular Formular: C3H5BrO2
• Molecular Mass: 152.9746
• Monoisotopic Mass: 151.9472914
• SMILES: C(C(=O)CO)Br
• Canonical SMILES: OCC(=O)CBr
• InChI: InChI=1S/C3H5BrO2/c4-1-3(6)2-5/h5H,1-2H2
• InChIKey: ODJXCJWMUNNDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-hydroxypropan-2-one
• IUPAC Traditional name: 1-bromo-3-hydroxypropan-2-one
• Synonyms: 2-Propanone, 1-bromo-3-hydroxy-

Database IDs

• CAS Number: 38987-72-3

CALCULATED PROPERTIES

• Acid pKa: 13.833603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.011870833
• LogD (pH = 7.4): 0.011870675
• Log P: 0.011870835
• Molar Refractivity: 25.6337 cm^3
• Polarizability: 10.045532 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%