3-bromo-4-ethoxy-5-methoxybenzoic acid

• ChemBase ID: 37244
• Molecular Formular: C10H11BrO4
• Molecular Mass: 275.09594
• Monoisotopic Mass: 273.98407083
• SMILES: c1(cc(cc(c1OCC)OC)C(=O)O)Br
• Canonical SMILES: CCOc1c(Br)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C10H11BrO4/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: VDKJPBQKOGGPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxy-5-methoxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-ethoxy-5-methoxybenzoic acid
• Synonyms: 3-Bromo-4-ethoxy-5-methoxybenzoic acid; 3-Bromo-4-ethoxy-5-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03976236
• PubChem SID: 161000551
• PubChem CID: 2424211

CALCULATED PROPERTIES

• Acid pKa: 4.0051436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93650275
• LogD (pH = 7.4): -0.7150655
• Log P: 2.4410467
• Molar Refractivity: 58.612 cm^3
• Polarizability: 22.532207 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.845

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%