2-(2,4-difluorophenoxy)acetic acid

• ChemBase ID: 25659
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(cc(ccc1OCC(=O)O)F)F
• Canonical SMILES: OC(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C8H6F2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: XNQGDQMMYURPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)acetic acid
• IUPAC Traditional name: 2,4-difluorophenoxyacetic acid
• Synonyms: (2,4-Difluorophenoxy)acetic acid

Database IDs

• CAS Number: 399-44-0
• MDL Number: MFCD03422203
• PubChem SID: 160988966
• PubChem CID: 223072

CALCULATED PROPERTIES

• Acid pKa: 2.7256937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.125768
• LogD (pH = 7.4): -1.9204658
• Log P: 1.5789617
• Molar Refractivity: 39.0386 cm^3
• Polarizability: 14.853421 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.589

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%