2-[4-bromo-5-methyl-2-(propan-2-yl)phenoxy]acetic acid

• ChemBase ID: 311905
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: c1(c(cc(c(c1)Br)C)OCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)COc1cc(C)c(cc1C(C)C)Br
• InChI: InChI=1S/C12H15BrO3/c1-7(2)9-5-10(13)8(3)4-11(9)16-6-12(14)15/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: PWFMMLDUJLXQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-5-methyl-2-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-bromo-2-isopropyl-5-methylphenoxyacetic acid
• Synonyms: (4-bromo-2-isopropyl-5-methylphenoxy)acetic acid

Database IDs

• CAS Number: 17693-39-9
• MDL Number: MFCD04971512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5449357
• LogD (pH = 7.4): 0.37557706
• Log P: 3.820741
• Molar Refractivity: 65.4606 cm^3
• Polarizability: 25.270182 Å^3
• Polar Surface Area: 46.53 Å^2