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

• ChemBase ID: 21682
• Molecular Formular: C8H6BrClO3
• Molecular Mass: 265.48844
• Monoisotopic Mass: 263.91888373
• SMILES: c1(cc(ccc1OCC(=O)O)Cl)Br
• Canonical SMILES: OC(=O)COc1ccc(cc1Br)Cl
• InChI: InChI=1S/C8H6BrClO3/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: IQFPVGBBDOCAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-chlorophenoxy)acetic acid
• IUPAC Traditional name: 2-bromo-4-chlorophenoxyacetic acid
• Synonyms: 2-(2-Bromo-4-chlorophenoxy)acetic acid; (2-Bromo-4-chloro-phenoxy)-acetic acid

Database IDs

• CAS Number: 77228-66-1
• MDL Number: MFCD03613709
• PubChem SID: 160984989
• PubChem CID: 730302

CALCULATED PROPERTIES

• Acid pKa: 2.4020123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29517263
• LogD (pH = 7.4): -0.8485963
• Log P: 2.6663551
• Molar Refractivity: 51.0334 cm^3
• Polarizability: 20.18311 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.885

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%