1-bromo-3-phenoxypropan-2-one

• ChemBase ID: 240112
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(COc1ccccc1)CBr
• Canonical SMILES: BrCC(=O)COc1ccccc1
• InChI: InChI=1S/C9H9BrO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: BXDZDFAFDNQZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-phenoxypropan-2-one
• IUPAC Traditional name: 1-bromo-3-phenoxypropan-2-one
• Synonyms: 1-bromo-3-phenoxypropan-2-one

Database IDs

• MDL Number: MFCD11656503
• PubChem SID: 164296022
• PubChem CID: 18536915

CALCULATED PROPERTIES

• Acid pKa: 16.293404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3460224
• LogD (pH = 7.4): 2.3460224
• Log P: 2.3460224
• Molar Refractivity: 49.8936 cm^3
• Polarizability: 19.355307 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%