5-(3-nitrophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 41552
• Molecular Formular: C11H7NO4S
• Molecular Mass: 249.24258
• Monoisotopic Mass: 249.00957871
• SMILES: s1c(ccc1c1cc(ccc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO4S/c13-11(14)10-5-4-9(17-10)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14)
• InChIKey: GSBHPZWXHNZNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(3-nitrophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(3-Nitrophenyl)-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD06803028
• PubChem SID: 162046315
• PubChem CID: 12323334

CALCULATED PROPERTIES

• Acid pKa: 3.3474324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9898742
• LogD (pH = 7.4): -0.287988
• Log P: 3.1276257
• Molar Refractivity: 62.4491 cm^3
• Polarizability: 24.184502 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266 °C; 264-266°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%