3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylic acid

• ChemBase ID: 40003
• Molecular Formular: C11H6FNO5S
• Molecular Mass: 283.2324432
• Monoisotopic Mass: 282.99507152
• SMILES: c1(c(Oc2c(cc(cc2)F)[N+](=O)[O-])ccs1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])Oc1ccsc1C(=O)O
• InChI: InChI=1S/C11H6FNO5S/c12-6-1-2-8(7(5-6)13(16)17)18-9-3-4-19-10(9)11(14)15/h1-5H,(H,14,15)
• InChIKey: JKQAUGZFUBAVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylic acid
• Synonyms: 3-(4-Fluoro-2-nitrophenoxy)-2-thiophenecarboxylic acid; 3-(4-Fluoro-2-nitrophenoxy)thiophene-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD00214992
• PubChem SID: 162044766
• PubChem CID: 2774664

CALCULATED PROPERTIES

• Polarizability: 23.52108 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.058141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6729358
• LogD (pH = 7.4): 0.001905193
• Log P: 3.1266835
• Molar Refractivity: 63.986 cm^3

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%