2-(3-fluoro-4-nitrophenoxy)acetic acid

• ChemBase ID: 265434
• Molecular Formular: C8H6FNO5
• Molecular Mass: 215.1353432
• Monoisotopic Mass: 215.02300052
• SMILES: [N+](=O)(c1c(cc(OCC(=O)O)cc1)F)[O-]
• Canonical SMILES: OC(=O)COc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO5/c9-6-3-5(15-4-8(11)12)1-2-7(6)10(13)14/h1-3H,4H2,(H,11,12)
• InChIKey: ITHOGDVBQQBPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-nitrophenoxy)acetic acid
• IUPAC Traditional name: 3-fluoro-4-nitrophenoxyacetic acid
• Synonyms: 2-(3-fluoro-4-nitrophenoxy)acetic acid

Database IDs

• MDL Number: MFCD12174735
• PubChem SID: 164321344
• PubChem CID: 19353865

CALCULATED PROPERTIES

• Acid pKa: 2.3531222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6203741
• LogD (pH = 7.4): -2.14023
• Log P: 1.376244
• Molar Refractivity: 46.1469 cm^3
• Polarizability: 17.099955 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%