2-bromo-4,5-diethoxybenzoic acid

• ChemBase ID: 37245
• Molecular Formular: C11H13BrO4
• Molecular Mass: 289.12252
• Monoisotopic Mass: 287.9997209
• SMILES: c1(c(cc(c(c1)Br)C(=O)O)OCC)OCC
• Canonical SMILES: CCOc1cc(C(=O)O)c(cc1OCC)Br
• InChI: InChI=1S/C11H13BrO4/c1-3-15-9-5-7(11(13)14)8(12)6-10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: MJDBQVDFASCBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-diethoxybenzoic acid
• IUPAC Traditional name: 2-bromo-4,5-diethoxybenzoic acid
• Synonyms: 2-Bromo-4,5-diethoxybenzoic acid

Database IDs

• MDL Number: MFCD05992346
• PubChem SID: 161000552
• PubChem CID: 972376

CALCULATED PROPERTIES

• Acid pKa: 3.3226016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63646936
• LogD (pH = 7.4): -0.62336016
• Log P: 2.7978547
• Molar Refractivity: 63.3606 cm^3
• Polarizability: 24.330639 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false