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

• ChemBase ID: 25669
• Molecular Formular: C9H8BrClO3
• Molecular Mass: 279.51502
• Monoisotopic Mass: 277.9345338
• SMILES: O(c1c(cc(cc1)Br)Cl)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)Br)C
• InChI: InChI=1S/C9H8BrClO3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: OINRZNVTDBJWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588681-97-4
• MDL Number: MFCD03422212
• PubChem SID: 160988976
• PubChem CID: 3832842

CALCULATED PROPERTIES

• Acid pKa: 2.5691972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40139866
• LogD (pH = 7.4): -0.27317986
• Log P: 3.2351193
• Molar Refractivity: 55.5273 cm^3
• Polarizability: 21.990635 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