3-bromo-5-methoxy-4-(propan-2-yloxy)benzoic acid

• ChemBase ID: 37251
• Molecular Formular: C11H13BrO4
• Molecular Mass: 289.12252
• Monoisotopic Mass: 287.9997209
• SMILES: c1(c(cc(cc1Br)C(=O)O)OC)OC(C)C
• Canonical SMILES: COc1cc(cc(c1OC(C)C)Br)C(=O)O
• InChI: InChI=1S/C11H13BrO4/c1-6(2)16-10-8(12)4-7(11(13)14)5-9(10)15-3/h4-6H,1-3H3,(H,13,14)
• InChIKey: WRDQJIBIWLRJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-bromo-4-isopropoxy-5-methoxybenzoic acid
• Synonyms: 3-Bromo-4-isopropoxy-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD09722735
• PubChem SID: 161000558
• PubChem CID: 8706853

CALCULATED PROPERTIES

• Acid pKa: 4.0016184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3496937
• LogD (pH = 7.4): -0.30051926
• Log P: 2.857622
• Molar Refractivity: 63.0308 cm^3
• Polarizability: 24.334948 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