2-(4-bromo-2,3,6-trifluorophenyl)acetic acid

• ChemBase ID: 100095
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: Fc1cc(c(c(c1CC(=O)O)F)F)Br
• Canonical SMILES: OC(=O)Cc1c(F)cc(c(c1F)F)Br
• InChI: InChI=1S/C8H4BrF3O2/c9-4-2-5(10)3(1-6(13)14)7(11)8(4)12/h2H,1H2,(H,13,14)
• InChIKey: PYGHAKCYVDCEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,3,6-trifluorophenyl)acetic acid
• IUPAC Traditional name: (4-bromo-2,3,6-trifluorophenyl)acetic acid
• Synonyms: 4-Bromo-2,3,6-trifluorophenylacetic acid

Database IDs

• MDL Number: MFCD03094472
• PubChem SID: 162086498
• PubChem CID: 2773427

CALCULATED PROPERTIES

• Acid pKa: 2.3897903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16255073
• LogD (pH = 7.4): -0.7074952
• Log P: 2.8078525
• Molar Refractivity: 45.6376 cm^3
• Polarizability: 17.189165 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant