2-(2,3,5,6-tetrafluorophenoxy)acetic acid

• ChemBase ID: 57615
• Molecular Formular: C8H4F4O3
• Molecular Mass: 224.1091728
• Monoisotopic Mass: 224.00965687
• SMILES: c1(cc(c(c(c1F)OCC(=O)O)F)F)F
• Canonical SMILES: OC(=O)COc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C8H4F4O3/c9-3-1-4(10)7(12)8(6(3)11)15-2-5(13)14/h1H,2H2,(H,13,14)
• InChIKey: NXTODGOOFUJCNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,5,6-tetrafluorophenoxy)acetic acid
• IUPAC Traditional name: 2,3,5,6-tetrafluorophenoxyacetic acid
• Synonyms: (2,3,5,6-Tetrafluorophenoxy)acetic acid

Database IDs

• CAS Number: 14742-39-3
• MDL Number: MFCD01166305
• PubChem SID: 162062378
• PubChem CID: 1202283

CALCULATED PROPERTIES

• Acid pKa: 2.1128407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2872932
• LogD (pH = 7.4): -1.6575824
• Log P: 1.8643656
• Molar Refractivity: 39.4714 cm^3
• Polarizability: 14.73325 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false