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

• ChemBase ID: 39666
• Molecular Formular: C11H7NO5S
• Molecular Mass: 265.24198
• Monoisotopic Mass: 265.00449333
• SMILES: c1(c(Oc2c(cccc2)[N+](=O)[O-])ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO5S/c13-11(14)10-9(5-6-18-10)17-8-4-2-1-3-7(8)12(15)16/h1-6H,(H,13,14)
• InChIKey: FQWOAQAKZKIBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00202726
• PubChem SID: 161002973
• PubChem CID: 2765193

CALCULATED PROPERTIES

• Acid pKa: 4.058123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5302166
• LogD (pH = 7.4): -0.14080767
• Log P: 2.9839814
• Molar Refractivity: 63.7696 cm^3
• Polarizability: 23.693548 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%