2-(4-bromo-2-chlorophenoxy)butanoic acid

• ChemBase ID: 25687
• Molecular Formular: C10H10BrClO3
• Molecular Mass: 293.5416
• Monoisotopic Mass: 291.95018386
• SMILES: O(c1c(cc(cc1)Br)Cl)C(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1Cl)Br
• InChI: InChI=1S/C10H10BrClO3/c1-2-8(10(13)14)15-9-4-3-6(11)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)
• InChIKey: YSDVFPWDLGHWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chlorophenoxy)butanoic acid
• IUPAC Traditional name: 2-(4-bromo-2-chlorophenoxy)butanoic acid
• Synonyms: 2-(4-Bromo-2-chlorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422234
• PubChem SID: 160988994
• PubChem CID: 19619669

CALCULATED PROPERTIES

• Acid pKa: 2.7148905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0437587
• LogD (pH = 7.4): 0.25750062
• Log P: 3.7576418
• Molar Refractivity: 60.0513 cm^3
• Polarizability: 23.78768 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false