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

• ChemBase ID: 229349
• Molecular Formular: C12H9BrO
• Molecular Mass: 249.10326
• Monoisotopic Mass: 247.98367691
• SMILES: c1(c2c(ccc1)cccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C12H9BrO/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2
• InChIKey: OQLCVXVVASQZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(naphthalen-1-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(naphthalen-1-yl)ethanone
• Synonyms: 2-Bromo-1-naphthalen-1-yl-ethanone

Database IDs

• CAS Number: 13686-51-6
• MDL Number: MFCD07364275
• PubChem SID: 164285259
• PubChem CID: 3830513

CALCULATED PROPERTIES

• Acid pKa: 15.289574
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2432091
• LogD (pH = 7.4): 3.2432091
• Log P: 3.2432091
• Molar Refractivity: 60.6477 cm^3
• Polarizability: 24.13587 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.008

Product Information

• Purity: 85%