3-bromo-2,5-dimethoxybenzoic acid

• ChemBase ID: 253288
• Molecular Formular: C9H9BrO4
• Molecular Mass: 261.06936
• Monoisotopic Mass: 259.96842077
• SMILES: c1(c(c(cc(c1)OC)Br)OC)C(=O)O
• Canonical SMILES: COc1cc(Br)c(c(c1)C(=O)O)OC
• InChI: InChI=1S/C9H9BrO4/c1-13-5-3-6(9(11)12)8(14-2)7(10)4-5/h3-4H,1-2H3,(H,11,12)
• InChIKey: AGCIKSLLGORHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-bromo-2,5-dimethoxybenzoic acid
• Synonyms: 3-bromo-2,5-dimethoxybenzoic acid

Database IDs

• CAS Number: 100940-12-3
• MDL Number: MFCD09040422
• PubChem SID: 164309198
• PubChem CID: 13599006

CALCULATED PROPERTIES

• Acid pKa: 3.317806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.081705704
• LogD (pH = 7.4): -1.3380295
• Log P: 2.0842388
• Molar Refractivity: 53.8634 cm^3
• Polarizability: 20.73521 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%