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

• ChemBase ID: 21715
• Molecular Formular: C8H6BrClO3
• Molecular Mass: 265.48844
• Monoisotopic Mass: 263.91888373
• SMILES: c1(cc(ccc1OCC(=O)O)Br)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H6BrClO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: VCDBRFZHSIYFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77228-67-2
• MDL Number: MFCD03422201
• PubChem SID: 160985022
• PubChem CID: 693157

CALCULATED PROPERTIES

• Acid pKa: 2.4495003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26005337
• LogD (pH = 7.4): -0.8469498
• Log P: 2.6663551
• Molar Refractivity: 51.0334 cm^3
• Polarizability: 20.199795 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.885

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%