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

• ChemBase ID: 21750
• Molecular Formular: C9H8BrClO3
• Molecular Mass: 279.51502
• Monoisotopic Mass: 277.9345338
• SMILES: O(c1c(cc(cc1)Cl)Br)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Br)Cl)C
• InChI: InChI=1S/C9H8BrClO3/c1-5(9(12)13)14-8-3-2-6(11)4-7(8)10/h2-5H,1H3,(H,12,13)
• InChIKey: PDZQJUYZUQKLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00465011
• PubChem SID: 160985057
• PubChem CID: 4779159

CALCULATED PROPERTIES

• Acid pKa: 2.5219486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3641336
• LogD (pH = 7.4): -0.27531487
• Log P: 3.2351193
• Molar Refractivity: 55.5273 cm^3
• Polarizability: 21.973707 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%