ethyl 5-nitro-1-benzothiophene-2-carboxylate

• ChemBase ID: 34796
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: c1(sc2c(c1)cc(cc2)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO4S/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
• InChIKey: DFGBQJHVCMFVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-1-benzothiophene-2-carboxylate
• Synonyms: Ethyl 5-nitro-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 25785-09-5
• MDL Number: MFCD03791163
• PubChem SID: 160998103
• PubChem CID: 737499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.281979
• LogD (pH = 7.4): 3.281979
• Log P: 3.281979
• Molar Refractivity: 63.2808 cm^3
• Polarizability: 24.684978 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%