2-bromo-1-(naphthalen-2-yl)pentan-1-one

• ChemBase ID: 162993
• Molecular Formular: C15H15BrO
• Molecular Mass: 291.183
• Monoisotopic Mass: 290.0306271
• SMILES: c1ccc2c(c1)cc(cc2)C(=O)C(Br)CCC
• Canonical SMILES: CCCC(C(=O)c1ccc2c(c1)cccc2)Br
• InChI: InChI=1S/C15H15BrO/c1-2-5-14(16)15(17)13-9-8-11-6-3-4-7-12(11)10-13/h3-4,6-10,14H,2,5H2,1H3
• InChIKey: FFRREEFPTVAIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(naphthalen-2-yl)pentan-1-one
• IUPAC Traditional name: 2-bromo-1-(naphthalen-2-yl)pentan-1-one
• Synonyms: 2-Bromo-1-(2-naphthalenyl)-1-pentanone

Database IDs

• CAS Number: 850352-43-1
• PubChem SID: 162257128
• PubChem CID: 71314263

CALCULATED PROPERTIES

• Acid pKa: 16.340189
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7790647
• LogD (pH = 7.4): 4.7790647
• Log P: 4.7790647
• Molar Refractivity: 74.2666 cm^3
• Polarizability: 29.645304 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: Pale-Yellow Solid

Safety Information

• Storage Condition: Refrigerator