2-[4-fluoro(2H4)phenoxy]acetic acid

• ChemBase ID: 169197
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1c(ccc(c1)OCC(=O)O)F
• Canonical SMILES: OC(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: ZBIULCVFFJJYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro(^2H₄)phenoxy]acetic acid
• IUPAC Traditional name: 4-fluoro(^2H₄)phenoxyacetic acid
• Synonyms: p-Fluorophenoxyacetic Acid-d4; 2-(4-Fluorophenoxy-d4)-acetic Acid

Database IDs

• PubChem SID: 162263329
• PubChem CID: 71316857

CALCULATED PROPERTIES

• Acid pKa: 3.116942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9186478
• LogD (pH = 7.4): -2.0226889
• Log P: 1.4362597
• Molar Refractivity: 38.8222 cm^3
• Polarizability: 15.024038 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystal