2-[(6-bromonaphthalen-2-yl)oxy]acetic acid

• ChemBase ID: 259707
• Molecular Formular: C12H9BrO3
• Molecular Mass: 281.10206
• Monoisotopic Mass: 279.97350615
• SMILES: c12c(cc(OCC(=O)O)cc2)ccc(c1)Br
• Canonical SMILES: OC(=O)COc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C12H9BrO3/c13-10-3-1-9-6-11(16-7-12(14)15)4-2-8(9)5-10/h1-6H,7H2,(H,14,15)
• InChIKey: PYKIQIUJEIDVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06260704
• PubChem SID: 164315617
• PubChem CID: 5230058

CALCULATED PROPERTIES

• Acid pKa: 3.0683064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6518492
• LogD (pH = 7.4): -0.41411242
• Log P: 3.0517871
• Molar Refractivity: 62.6788 cm^3
• Polarizability: 25.451057 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.492

Product Information

• Purity: 95%