2-bromo-1-[4-(propan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 266781
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C11H13BrO2/c1-8(2)14-10-5-3-9(4-6-10)11(13)7-12/h3-6,8H,7H2,1-2H3
• InChIKey: UOEGCVFXAKQTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-isopropoxyphenyl)ethanone
• Synonyms: 2-bromo-1-[4-(propan-2-yloxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11131361
• PubChem SID: 164322691
• PubChem CID: 15453912

CALCULATED PROPERTIES

• Acid pKa: 15.676458
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8694441
• LogD (pH = 7.4): 2.8694441
• Log P: 2.8694441
• Molar Refractivity: 59.8281 cm^3
• Polarizability: 22.96224 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%