3-bromo-4,5-dimethoxybenzoic acid

• ChemBase ID: 37308
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: c1(c(cc(cc1Br)C(=O)O)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)Br)C(=O)O
• InChI: InChI=1S/C9H9BrO4/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: ZODURELBYVOPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-bromo-4,5-dimethoxybenzoic acid
• Synonyms: 3-Bromo-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD00094247
• PubChem SID: 161000615
• PubChem CID: 2818144

CALCULATED PROPERTIES

• Acid pKa: 4.0086956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5831039
• LogD (pH = 7.4): -1.0698222
• Log P: 2.0842388
• Molar Refractivity: 53.8634 cm^3
• Polarizability: 20.734898 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false