2-(2-fluorophenoxy)acetic acid

• ChemBase ID: 24812
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(COc1c(F)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1F
• InChI: InChI=1S/C8H7FO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: CEAXCCNKYPOHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 348-10-7
• MDL Number: MFCD02223229
• PubChem SID: 160988119
• PubChem CID: 223073

CALCULATED PROPERTIES

• Acid pKa: 3.140065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89712554
• LogD (pH = 7.4): -2.0191438
• Log P: 1.4362597
• Molar Refractivity: 38.8222 cm^3
• Polarizability: 14.998052 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Partition Coefficient: 1.518
• Hydrophobicity(logP): 1.433

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%