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

• ChemBase ID: 25715
• Molecular Formular: C10H10BrClO3
• Molecular Mass: 293.5416
• Monoisotopic Mass: 291.95018386
• SMILES: C(Oc1c(cc(cc1)Br)Cl)(C(=O)O)(C)C
• Canonical SMILES: Brc1ccc(c(c1)Cl)OC(C(=O)O)(C)C
• InChI: InChI=1S/C10H10BrClO3/c1-10(2,9(13)14)15-8-4-3-6(11)5-7(8)12/h3-5H,1-2H3,(H,13,14)
• InChIKey: MVGAVLUYDJOUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588681-98-5
• MDL Number: MFCD03422265
• PubChem SID: 160989022
• PubChem CID: 5007911

CALCULATED PROPERTIES

• Acid pKa: 2.6719253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91794413
• LogD (pH = 7.4): 0.16506472
• Log P: 3.6678853
• Molar Refractivity: 60.2406 cm^3
• Polarizability: 23.787624 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