2-[(1-bromonaphthalen-2-yl)oxy]acetic acid

• ChemBase ID: 21696
• Molecular Formular: C12H9BrO3
• Molecular Mass: 281.10206
• Monoisotopic Mass: 279.97350615
• SMILES: c1(c2c(ccc1OCC(=O)O)cccc2)Br
• Canonical SMILES: OC(=O)COc1ccc2c(c1Br)cccc2
• InChI: InChI=1S/C12H9BrO3/c13-12-9-4-2-1-3-8(9)5-6-10(12)16-7-11(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: KKZQQUCWIZZKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-bromonaphthalen-2-yl)oxy]acetic acid
• IUPAC Traditional name: [(1-bromonaphthalen-2-yl)oxy]acetic acid
• Synonyms: 2-[(1-Bromo-2-naphthyl)oxy]acetic acid; (1-Bromo-naphthalen-2-yloxy)-acetic acid

Database IDs

• CAS Number: 41791-59-7
• MDL Number: MFCD00453999
• PubChem SID: 160985003
• PubChem CID: 708235

CALCULATED PROPERTIES

• Acid pKa: 3.0186036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6061957
• LogD (pH = 7.4): -0.42055446
• Log P: 3.0517871
• Molar Refractivity: 62.6788 cm^3
• Polarizability: 25.461895 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.297

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%