3-(2,4-difluorophenoxy)propanoic acid

• ChemBase ID: 98414
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: O(c1c(cc(cc1)F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1F)F
• InChI: InChI=1S/C9H8F2O3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: KELQPDLVHXMGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(2,4-difluorophenoxy)propanoic acid
• Synonyms: 3-(2,4-Difluorophenoxy)propionic acid; 3-(2,4-Difluorophenoxy)propanoic acid

Database IDs

• CAS Number: 777-28-6
• MDL Number: MFCD01764783
• PubChem SID: 162084846
• PubChem CID: 302884

CALCULATED PROPERTIES

• Acid pKa: 3.3168805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35084933
• LogD (pH = 7.4): -1.6064961
• Log P: 1.8159745
• Molar Refractivity: 43.738 cm^3
• Polarizability: 16.64481 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.885

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%