2-(5-fluoro-2-nitrophenoxy)-2-phenylacetic acid

• ChemBase ID: 238611
• Molecular Formular: C14H10FNO5
• Molecular Mass: 291.2313032
• Monoisotopic Mass: 291.05430065
• SMILES: [N+](=O)(c1c(OC(C(=O)O)c2ccccc2)cc(cc1)F)[O-]
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H10FNO5/c15-10-6-7-11(16(19)20)12(8-10)21-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: SEHKFJOZZYVPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-nitrophenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 5-fluoro-2-nitrophenoxy(phenyl)acetic acid
• Synonyms: 2-(5-fluoro-2-nitrophenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09802940
• PubChem SID: 164294521
• PubChem CID: 18071898

CALCULATED PROPERTIES

• Acid pKa: 2.7975762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6696788
• LogD (pH = 7.4): -0.18156093
• Log P: 3.3126733
• Molar Refractivity: 70.5048 cm^3
• Polarizability: 26.469084 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.792

Product Information

• Purity: 95%