2-(2-bromo-4-hydroxy-5-methoxyphenyl)acetic acid

• ChemBase ID: 89374
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: OC(=O)Cc1c(cc(c(c1)OC)O)Br
• Canonical SMILES: COc1cc(CC(=O)O)c(cc1O)Br
• InChI: InChI=1S/C9H9BrO4/c1-14-8-2-5(3-9(12)13)6(10)4-7(8)11/h2,4,11H,3H2,1H3,(H,12,13)
• InChIKey: WXCVKEBRBISILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
• Synonyms: 2-Bromo-4-hydroxy-5-methoxyphenylacetic acid

Database IDs

• MDL Number: MFCD00079715
• PubChem SID: 162076254
• PubChem CID: 612497

CALCULATED PROPERTIES

• Acid pKa: 2.7967505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72527355
• LogD (pH = 7.4): -1.5815021
• Log P: 1.9185102
• Molar Refractivity: 53.4325 cm^3
• Polarizability: 20.687992 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-177°C

Safety Information

• Storage Warning: Irritant