2-(3,4-difluorophenoxy)acetic acid

• ChemBase ID: 72026
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(cc(OCC(=O)O)ccc1F)F
• Canonical SMILES: OC(=O)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H6F2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: TXHHUINCRBZJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenoxy)acetic acid
• IUPAC Traditional name: 3,4-difluorophenoxyacetic acid
• Synonyms: (3,4-Difluorophenoxy)acetic acid

Database IDs

• CAS Number: 370-58-1
• MDL Number: MFCD06823827
• PubChem SID: 162037261
• PubChem CID: 302915

CALCULATED PROPERTIES

• Acid pKa: 2.7133057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1362611
• LogD (pH = 7.4): -1.9212828
• Log P: 1.5789617
• Molar Refractivity: 39.0386 cm^3
• Polarizability: 14.851221 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.755

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%