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

• ChemBase ID: 39664
• Molecular Formular: C11H7NO5S
• Molecular Mass: 265.24198
• Monoisotopic Mass: 265.00449333
• SMILES: c1(c(ccs1)Oc1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1ccsc1C(=O)O
• InChI: InChI=1S/C11H7NO5S/c13-11(14)10-9(5-6-18-10)17-8-3-1-7(2-4-8)12(15)16/h1-6H,(H,13,14)
• InChIKey: BOSTZGBMJSOKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00202718
• PubChem SID: 161002971
• PubChem CID: 2765176

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.059486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5315211
• LogD (pH = 7.4): -0.13998125
• Log P: 2.9839814
• Molar Refractivity: 63.7696 cm^3
• Polarizability: 23.69008 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%