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

• ChemBase ID: 180220
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: [N+](=O)(c1c(ccc(c1)CC(=O)O)F)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C8H6FNO4/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
• InChIKey: FLCOFHGXMMGYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-nitrophenyl)acetic acid
• IUPAC Traditional name: (4-fluoro-3-nitrophenyl)acetic acid
• Synonyms: 3-nitro-4-fluorophenylacetic acid; 4-Fluoro-3-nitrophenylacetic acid; 2-(4-Fluoro-3-nitrophenyl)acetic acid

Database IDs

• CAS Number: 192508-36-4
• PubChem SID: 164236130
• PubChem CID: 11127261

CALCULATED PROPERTIES

• Acid pKa: 2.9729645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79347163
• LogD (pH = 7.4): -1.784034
• Log P: 1.6936803
• Molar Refractivity: 43.9025 cm^3
• Polarizability: 16.324251 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%