2-(2-fluoro-5-methylphenoxy)acetic acid

• ChemBase ID: 239335
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: c1(OCC(=O)O)c(ccc(c1)C)F
• Canonical SMILES: Cc1cc(OCC(=O)O)c(cc1)F
• InChI: InChI=1S/C9H9FO3/c1-6-2-3-7(10)8(4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: JCFRRAPQGHMBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-5-methylphenoxy)acetic acid
• IUPAC Traditional name: 2-fluoro-5-methylphenoxyacetic acid
• Synonyms: 2-(2-fluoro-5-methylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD20429669
• PubChem SID: 164295245
• PubChem CID: 64853601

CALCULATED PROPERTIES

• Acid pKa: 3.3572228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17873964
• LogD (pH = 7.4): -1.4636554
• Log P: 1.9496812
• Molar Refractivity: 43.8634 cm^3
• Polarizability: 16.740477 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%