2-bromo-1-(6-methoxynaphthalen-2-yl)ethan-1-one

• ChemBase ID: 229350
• Molecular Formular: C13H11BrO2
• Molecular Mass: 279.12924
• Monoisotopic Mass: 277.99424159
• SMILES: c1(cc2c(cc(cc2)OC)cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C13H11BrO2/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12/h2-7H,8H2,1H3
• InChIKey: HHHKEQGAGUAOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(6-methoxynaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone
• Synonyms: 2-bromo-1-(6-methoxynaphthalen-2-yl)ethan-1-one; 2-(bromoacetyl)-6-methoxyNaphthalene

Database IDs

• CAS Number: 10262-65-4
• MDL Number: MFCD03964189
• PubChem SID: 164285260
• PubChem CID: 193452

CALCULATED PROPERTIES

• Acid pKa: 15.429235
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.085538
• LogD (pH = 7.4): 3.085538
• Log P: 3.085538
• Molar Refractivity: 67.1109 cm^3
• Polarizability: 26.673996 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%; 97%