2-(4-bromo-2-chloro-6-methylphenoxy)acetic acid

• ChemBase ID: 233889
• Molecular Formular: C9H8BrClO3
• Molecular Mass: 279.51502
• Monoisotopic Mass: 277.9345338
• SMILES: c1(c(cc(cc1C)Br)Cl)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)cc(cc1Cl)Br
• InChI: InChI=1S/C9H8BrClO3/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: KOQAMZSTLDPEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chloro-6-methylphenoxy)acetic acid
• IUPAC Traditional name: 4-bromo-2-chloro-6-methylphenoxyacetic acid
• Synonyms: (4-bromo-2-chloro-6-methylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD05261242
• PubChem SID: 164289799
• PubChem CID: 2427319

CALCULATED PROPERTIES

• Acid pKa: 2.6542413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41516107
• LogD (pH = 7.4): -0.3240765
• Log P: 3.1797767
• Molar Refractivity: 56.0746 cm^3
• Polarizability: 21.923908 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.384

Product Information

• Purity: 95%