2-(4-bromo-2,6-difluorophenyl)acetic acid

• ChemBase ID: 100089
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: Fc1c(c(cc(c1)Br)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C8H5BrF2O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
• InChIKey: GBFFYYLXGIHKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,6-difluorophenyl)acetic acid
• IUPAC Traditional name: (4-bromo-2,6-difluorophenyl)acetic acid
• Synonyms: 4-Bromo-2,6-difluorophenylacetic acid; 4-Bromo-2,6-difluorobenzeneacetic Acid; (2,6-Difluoro-4-bromophenyl)acetic Acid; 2-(4-Bromo-2,6-difluorophenyl)acetic Acid

Database IDs

• CAS Number: 537033-54-8
• MDL Number: MFCD03094466
• PubChem SID: 162086261
• PubChem CID: 2773309

CALCULATED PROPERTIES

• Acid pKa: 2.6195111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12798673
• LogD (pH = 7.4): -0.8406183
• Log P: 2.6651506
• Molar Refractivity: 45.4212 cm^3
• Polarizability: 17.218878 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - B684080

Used in the preparation of pyrido[2,3-b]pyrazine-8-amine derivatives as phytopathogenic fungicides useful for controlling phytopathogenic fungi.