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

• ChemBase ID: 259814
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: O(c1c(cc(cc1)C)Br)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Br)C)C
• InChI: InChI=1S/C10H11BrO3/c1-6-3-4-9(8(11)5-6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
• InChIKey: GHHXWCJVBYFPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442210
• PubChem SID: 164315724
• PubChem CID: 16769062

CALCULATED PROPERTIES

• Acid pKa: 2.8505974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54789287
• LogD (pH = 7.4): -0.345366
• Log P: 3.1444962
• Molar Refractivity: 55.7637 cm^3
• Polarizability: 21.726109 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%