2-(2-bromo-4,6-dimethylphenoxy)acetic acid

• ChemBase ID: 57968
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(cc(cc(c1OCC(=O)O)Br)C)C
• Canonical SMILES: OC(=O)COc1c(C)cc(cc1Br)C
• InChI: InChI=1S/C10H11BrO3/c1-6-3-7(2)10(8(11)4-6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: XISIDZGSQIHSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,6-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 2-bromo-4,6-dimethylphenoxyacetic acid
• Synonyms: (2-Bromo-4,6-dimethylphenoxy)acetic acid

Database IDs

• CAS Number: 38206-98-3
• MDL Number: MFCD02628398
• PubChem SID: 162062731
• PubChem CID: 601775

CALCULATED PROPERTIES

• Acid pKa: 2.9397173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5719629
• LogD (pH = 7.4): -0.39217147
• Log P: 3.0891533
• Molar Refractivity: 56.311 cm^3
• Polarizability: 21.657804 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