2-(4-fluoro-2-methylphenoxy)acetic acid

• ChemBase ID: 112453
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: Cc1c(OCC(=O)O)ccc(F)c1
• Canonical SMILES: OC(=O)COc1ccc(cc1C)F
• InChI: InChI=1S/C9H9FO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: MJESFQARYVVZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-2-methylphenoxy)acetic acid
• IUPAC Traditional name: 4-fluoro-2-methylphenoxyacetic acid
• Synonyms: 4-FLUORO-2-METHYLPHENOXY ACETIC ACID

Database IDs

• PubChem SID: 162106679
• PubChem CID: 44135840

CALCULATED PROPERTIES

• Acid pKa: 3.353858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18194723
• LogD (pH = 7.4): -1.4644425
• Log P: 1.9496812
• Molar Refractivity: 43.8634 cm^3
• Polarizability: 16.74117 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224048

MP Biomedicals Rare Chemical collection