2-bromo-4-ethoxy-5-methoxybenzoic acid

• ChemBase ID: 37250
• Molecular Formular: C10H11BrO4
• Molecular Mass: 275.09594
• Monoisotopic Mass: 273.98407083
• SMILES: c1(c(cc(c(c1)Br)C(=O)O)OC)OCC
• Canonical SMILES: CCOc1cc(Br)c(cc1OC)C(=O)O
• InChI: InChI=1S/C10H11BrO4/c1-3-15-9-5-7(11)6(10(12)13)4-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: PHUWTBULJBBFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-ethoxy-5-methoxybenzoic acid
• IUPAC Traditional name: 2-bromo-4-ethoxy-5-methoxybenzoic acid
• Synonyms: 2-Bromo-4-ethoxy-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06197003
• PubChem SID: 161000557
• PubChem CID: 2240834

CALCULATED PROPERTIES

• Acid pKa: 3.3233874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28040865
• LogD (pH = 7.4): -0.97999465
• Log P: 2.4410467
• Molar Refractivity: 58.612 cm^3
• Polarizability: 22.527946 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false