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

• ChemBase ID: 100100
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: OC(=O)Cc1c(c(c(cc1F)Cl)F)F
• Canonical SMILES: OC(=O)Cc1c(F)cc(c(c1F)F)Cl
• InChI: InChI=1S/C8H4ClF3O2/c9-4-2-5(10)3(1-6(13)14)7(11)8(4)12/h2H,1H2,(H,13,14)
• InChIKey: OGPKNNUSIDOHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094476
• PubChem SID: 162086514
• PubChem CID: 2773923

CALCULATED PROPERTIES

• Acid pKa: 2.5358584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21695876
• LogD (pH = 7.4): -0.866684
• Log P: 2.6431446
• Molar Refractivity: 42.8196 cm^3
• Polarizability: 16.014278 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant