2,2-difluoro-2-(4-nitrophenyl)acetic acid

• ChemBase ID: 247768
• Molecular Formular: C8H5F2NO4
• Molecular Mass: 217.1264064
• Monoisotopic Mass: 217.01866409
• SMILES: [N+](=O)(c1ccc(C(C(=O)O)(F)F)cc1)[O-]
• Canonical SMILES: OC(=O)C(c1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C8H5F2NO4/c9-8(10,7(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H,12,13)
• InChIKey: RZESONLWCQFNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(4-nitrophenyl)acetic acid
• IUPAC Traditional name: difluoro(4-nitrophenyl)acetic acid
• Synonyms: 2,2-difluoro-2-(4-nitrophenyl)acetic acid

Database IDs

• MDL Number: MFCD11504878
• PubChem SID: 164303678
• PubChem CID: 46739201

CALCULATED PROPERTIES

• Acid pKa: 1.9680355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91082513
• LogD (pH = 7.4): -1.2050802
• Log P: 2.3189867
• Molar Refractivity: 44.8091 cm^3
• Polarizability: 16.267519 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%