4-bromo-2-(propan-2-yloxy)benzoic acid

• ChemBase ID: 263395
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(cc(cc1)Br)OC(C)C)C(=O)O
• Canonical SMILES: CC(Oc1cc(Br)ccc1C(=O)O)C
• InChI: InChI=1S/C10H11BrO3/c1-6(2)14-9-5-7(11)3-4-8(9)10(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: OGUXMLVVIGHPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 4-bromo-2-isopropoxybenzoic acid
• Synonyms: 4-bromo-2-(propan-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD11651855
• PubChem SID: 164319305
• PubChem CID: 24824644

CALCULATED PROPERTIES

• Acid pKa: 3.6770518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1943177
• LogD (pH = 7.4): -0.2992805
• Log P: 3.0152931
• Molar Refractivity: 56.5676 cm^3
• Polarizability: 21.764837 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.334

Product Information

• Purity: 95%