5-bromo-4-(hydroxymethyl)-2-methoxybenzoic acid

• ChemBase ID: 301527
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: COc1cc(c(cc1C(=O)O)Br)CO
• Canonical SMILES: COc1cc(CO)c(cc1C(=O)O)Br
• InChI: InChI=1S/C9H9BrO4/c1-14-8-2-5(4-11)7(10)3-6(8)9(12)13/h2-3,11H,4H2,1H3,(H,12,13)
• InChIKey: FNWUPAJZMOEXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(hydroxymethyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-bromo-4-(hydroxymethyl)-2-methoxybenzoic acid
• Synonyms: 5-Bromo-2,4-dimethoxybenzoic acid

Database IDs

• CAS Number: 32246-20-1
• MDL Number: MFCD05865172

CALCULATED PROPERTIES

• Acid pKa: 3.5558207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46338925
• LogD (pH = 7.4): -1.8833911
• Log P: 1.4745603
• Molar Refractivity: 54.2161 cm^3
• Polarizability: 20.674131 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%