2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid

• ChemBase ID: 6925
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: c1(c(cc(cc1Br)CC(=O)O)OC)O
• Canonical SMILES: COc1cc(CC(=O)O)cc(c1O)Br
• InChI: InChI=1S/C9H9BrO4/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,13H,4H2,1H3,(H,11,12)
• InChIKey: RKJWTDZZELJFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
• IUPAC Traditional name: (3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
• Synonyms: 3-Bromo-4-hydroxy-5-methoxyphenylacetic acid; 3-Bromo-5-(carboxymethyl)-2-hydroxyanisole; 6-Bromo-4-(carboxymethyl)-2-methoxyphenol

Database IDs

• CAS Number: 206559-42-4
• MDL Number: MFCD00060354
• PubChem SID: 160970232
• PubChem CID: 519805

CALCULATED PROPERTIES

• Acid pKa: 2.8299959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69651693
• LogD (pH = 7.4): -1.5976738
• Log P: 1.9185102
• Molar Refractivity: 53.4325 cm^3
• Polarizability: 20.694193 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false