2-(4-bromophenoxy)-2-methylpropanoic acid

• ChemBase ID: 25722
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(C(=O)O)(Oc1ccc(Br)cc1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H11BrO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: NRDUHXQTTOHIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-bromophenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-Bromophenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 7472-69-7
• MDL Number: MFCD01995843
• PubChem SID: 160989029
• PubChem CID: 344894

CALCULATED PROPERTIES

• Acid pKa: 2.8211577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44139415
• LogD (pH = 7.4): -0.4285095
• Log P: 3.0638406
• Molar Refractivity: 55.4358 cm^3
• Polarizability: 21.788778 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false