2-(3-fluorophenoxy)acetic acid

• ChemBase ID: 16463
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1(cc(ccc1)F)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccc(c1)F
• InChI: InChI=1S/C8H7FO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: DMYZZZCPJOWSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxy)acetic acid
• IUPAC Traditional name: 3-fluorophenoxyacetic acid
• Synonyms: 2-(3-Fluorophenoxy)acetic acid; (3-fluorophenoxy)acetic acid; (3-Fluoro-phenoxy)-acetic acid

Database IDs

• CAS Number: 404-98-8
• MDL Number: MFCD02295721
• PubChem SID: 160979770
• PubChem CID: 1545717

CALCULATED PROPERTIES

• Acid pKa: 3.124271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91183376
• LogD (pH = 7.4): -2.0215824
• Log P: 1.4362597
• Molar Refractivity: 38.8222 cm^3
• Polarizability: 14.9977455 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.633

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%