2-(2-bromo-4,5-dimethoxyphenyl)acetic acid

• ChemBase ID: 6581
• Molecular Formular: C10H11BrO4
• Molecular Mass: 275.09594
• Monoisotopic Mass: 273.98407083
• SMILES: c1(c(cc(c(c1)OC)OC)Br)CC(=O)O
• Canonical SMILES: COc1cc(CC(=O)O)c(cc1OC)Br
• InChI: InChI=1S/C10H11BrO4/c1-14-8-3-6(4-10(12)13)7(11)5-9(8)15-2/h3,5H,4H2,1-2H3,(H,12,13)
• InChIKey: MDOLAGJKKZEHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2-bromo-4,5-dimethoxyphenyl)acetic acid
• Synonyms: 2-Bromo-4,5-dimethoxyphenylacetic acid

Database IDs

• CAS Number: 4697-62-5
• MDL Number: MFCD00016819
• PubChem SID: 160969888
• PubChem CID: 138324

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.4178925
• Log P: 2.0644042
• Molar Refractivity: 57.9148 cm^3
• Polarizability: 22.548763 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.9303646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46119788

PROPERTIES

Physical Property

• Melting Point: 106-109°C; 114-116°C

Safety Information

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

Product Information

• Purity: 97%