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

• ChemBase ID: 289268
• Molecular Formular: C12H9BrO2
• Molecular Mass: 265.10266
• Monoisotopic Mass: 263.97859153
• SMILES: Oc1c2ccccc2ccc1C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C12H9BrO2/c13-7-11(14)10-6-5-8-3-1-2-4-9(8)12(10)15/h1-6,15H,7H2
• InChIKey: ADLPBUIQLXKAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67029-82-7
• PubChem SID: 180674799
• PubChem CID: 46708451

CALCULATED PROPERTIES

• Acid pKa: 9.703483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5896168
• LogD (pH = 7.4): 3.5875068
• Log P: 3.589644
• Molar Refractivity: 62.6286 cm^3
• Polarizability: 24.780033 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%