ethyl 5-(3-nitrophenyl)thiophene-2-carboxylate

• ChemBase ID: 41550
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: s1c(ccc1c1cc(ccc1)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO4S/c1-2-18-13(15)12-7-6-11(19-12)9-4-3-5-10(8-9)14(16)17/h3-8H,2H2,1H3
• InChIKey: MDEHKNURHIOVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3-nitrophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(3-nitrophenyl)thiophene-2-carboxylate
• Synonyms: Ethyl 5-(3-nitrophenyl)-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD08056631
• PubChem SID: 162046313
• PubChem CID: 18526004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8303277
• LogD (pH = 7.4): 3.8303277
• Log P: 3.8303277
• Molar Refractivity: 71.9668 cm^3
• Polarizability: 28.09555 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 91 °C; 88-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%