methyl 2-[(6-bromonaphthalen-2-yl)oxy]acetate

• ChemBase ID: 283215
• Molecular Formular: C13H11BrO3
• Molecular Mass: 295.12864
• Monoisotopic Mass: 293.98915621
• SMILES: c12c(cc(OCC(=O)OC)cc2)ccc(c1)Br
• Canonical SMILES: COC(=O)COc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C13H11BrO3/c1-16-13(15)8-17-12-5-3-9-6-11(14)4-2-10(9)7-12/h2-7H,8H2,1H3
• InChIKey: RTUAGHYUPYVOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(6-bromonaphthalen-2-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(6-bromonaphthalen-2-yl)oxy]acetate
• Synonyms: methyl 2-[(6-bromonaphthalen-2-yl)oxy]acetate

Database IDs

• MDL Number: MFCD10689367
• PubChem SID: 180668746
• PubChem CID: 43082881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1976812
• LogD (pH = 7.4): 3.1976812
• Log P: 3.1976812
• Molar Refractivity: 67.4479 cm^3
• Polarizability: 27.516865 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.821

Product Information

• Purity: 95%