propanecarboperoxoyl bromide

• ChemBase ID: 180018
• Molecular Formular: C3H5BrO2
• Molecular Mass: 152.9746
• Monoisotopic Mass: 151.9472914
• SMILES: C(=O)(CC)OBr
• Canonical SMILES: CCC(=O)OBr
• InChI: InChI=1S/C3H5BrO2/c1-2-3(5)6-4/h2H2,1H3
• InChIKey: UCKZQZDVQVFOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanecarboperoxoyl bromide
• IUPAC Traditional name: propanecarboperoxoyl bromide
• Synonyms: Bromo methylacetate

Database IDs

• CAS Number: 96-32-2
• PubChem SID: 164235928
• PubChem CID: 11228909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3116755
• LogD (pH = 7.4): 1.3116755
• Log P: 1.3116755
• Molar Refractivity: 25.0782 cm^3
• Polarizability: 10.184283 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true