2-(2-fluoro-6-nitrophenyl)acetic acid

• ChemBase ID: 797744
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: C(C(=O)O)c1c(cccc1[N+](=O)[O-])F
• Canonical SMILES: OC(=O)Cc1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4/c9-6-2-1-3-7(10(13)14)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: SCRZNBSLSBQAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-6-nitrophenyl)acetic acid
• IUPAC Traditional name: (2-fluoro-6-nitrophenyl)acetic acid
• Synonyms: (2-Fluoro-6-nitro-phenyl)-acetic acid

Database IDs

• CAS Number: 136916-19-3

CALCULATED PROPERTIES

• Acid pKa: 2.9531689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8113819
• LogD (pH = 7.4): -1.7862134
• Log P: 1.6936803
• Molar Refractivity: 43.9025 cm^3
• Polarizability: 16.32368 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%