1-[(6-bromonaphthalen-2-yl)oxy]propan-2-one

• ChemBase ID: 284086
• Molecular Formular: C13H11BrO2
• Molecular Mass: 279.12924
• Monoisotopic Mass: 277.99424159
• SMILES: c12c(cc(OCC(=O)C)cc2)ccc(c1)Br
• Canonical SMILES: CC(=O)COc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C13H11BrO2/c1-9(15)8-16-13-5-3-10-6-12(14)4-2-11(10)7-13/h2-7H,8H2,1H3
• InChIKey: IFARMRBFYYTWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-bromonaphthalen-2-yl)oxy]propan-2-one
• IUPAC Traditional name: 1-[(6-bromonaphthalen-2-yl)oxy]propan-2-one
• Synonyms: 1-[(6-bromonaphthalen-2-yl)oxy]propan-2-one

Database IDs

• MDL Number: MFCD16151319
• PubChem SID: 180669617
• PubChem CID: 22904607

CALCULATED PROPERTIES

• Acid pKa: 18.275024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3814127
• LogD (pH = 7.4): 3.3814127
• Log P: 3.3814127
• Molar Refractivity: 66.2299 cm^3
• Polarizability: 26.784811 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.556

Product Information

• Purity: 95%