3-(2-bromo-4-methylphenoxy)propanoic acid

• ChemBase ID: 262739
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(ccc(c1)C)OCCC(=O)O)Br
• Canonical SMILES: OC(=O)CCOc1ccc(cc1Br)C
• InChI: InChI=1S/C10H11BrO3/c1-7-2-3-9(8(11)6-7)14-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: BBQDYARFRHMQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-methylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-bromo-4-methylphenoxy)propanoic acid
• Synonyms: 3-(2-bromo-4-methylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09050284
• PubChem SID: 164318649
• PubChem CID: 16777815

CALCULATED PROPERTIES

• Acid pKa: 3.3089504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63838667
• LogD (pH = 7.4): -0.6114452
• Log P: 2.8127446
• Molar Refractivity: 55.9692 cm^3
• Polarizability: 21.726673 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%