3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid

• ChemBase ID: 40004
• Molecular Formular: C12H6F3NO5S
• Molecular Mass: 333.2399496
• Monoisotopic Mass: 332.99187796
• SMILES: c1sc(c(c1)Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)Oc1ccsc1C(=O)O
• InChI: InChI=1S/C12H6F3NO5S/c13-12(14,15)7-5-6(1-2-8(7)16(19)20)21-9-3-4-22-10(9)11(17)18/h1-5H,(H,17,18)
• InChIKey: HVBDTGQHZRFNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
• Synonyms: 3-[4-Nitro-3-(trifluoromethyl)phenoxy]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD00215003
• PubChem SID: 162044767
• PubChem CID: 2767199

CALCULATED PROPERTIES

• Acid pKa: 4.059464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4093482
• LogD (pH = 7.4): 0.7378537
• Log P: 3.86183
• Molar Refractivity: 69.7433 cm^3
• Polarizability: 25.15373 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%