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

• ChemBase ID: 283497
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(C(=O)O)cc(cc(c1)Br)OC(C)C
• Canonical SMILES: CC(Oc1cc(Br)cc(c1)C(=O)O)C
• InChI: InChI=1S/C10H11BrO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6H,1-2H3,(H,12,13)
• InChIKey: NJBLBPFZZDTKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-bromo-5-isopropoxybenzoic acid
• Synonyms: 3-bromo-5-(propan-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD16618944
• PubChem SID: 180669028
• PubChem CID: 53216666

CALCULATED PROPERTIES

• Acid pKa: 3.6969552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2135446
• LogD (pH = 7.4): -0.29140452
• Log P: 3.0152931
• Molar Refractivity: 56.5676 cm^3
• Polarizability: 21.762997 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.764

Product Information

• Purity: 95%