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

• ChemBase ID: 39673
• Molecular Formular: C11H6FNO5S
• Molecular Mass: 283.2324432
• Monoisotopic Mass: 282.99507152
• SMILES: c1(c(Oc2c(cc(cc2)[N+](=O)[O-])F)ccs1)C(=O)O
• Canonical SMILES: Fc1cc(ccc1Oc1ccsc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H6FNO5S/c12-7-5-6(13(16)17)1-2-8(7)18-9-3-4-19-10(9)11(14)15/h1-5H,(H,14,15)
• InChIKey: GTQVOWVUQDYRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00202749
• PubChem SID: 161002980
• PubChem CID: 2765312

CALCULATED PROPERTIES

• Acid pKa: 4.0578723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6726788
• LogD (pH = 7.4): 0.0017425421
• Log P: 3.1266835
• Molar Refractivity: 63.986 cm^3
• Polarizability: 23.51818 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%