1-(5-nitrothiophen-3-yl)ethan-1-one

• ChemBase ID: 89088
• Molecular Formular: C6H5NO3S
• Molecular Mass: 171.1738
• Monoisotopic Mass: 170.99901403
• SMILES: s1cc(C(=O)C)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1scc(c1)C(=O)C
• InChI: InChI=1S/C6H5NO3S/c1-4(8)5-2-6(7(9)10)11-3-5/h2-3H,1H3
• InChIKey: JGXUDXHPIWIXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitrothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-nitrothiophen-3-yl)ethanone
• Synonyms: 4-Acetyl-2-nitrothiophene 98%

Database IDs

• MDL Number: MFCD00084862
• PubChem SID: 162075974
• PubChem CID: 2735263

CALCULATED PROPERTIES

• Acid pKa: 15.204673
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4173155
• LogD (pH = 7.4): 1.4173155
• Log P: 1.4173155
• Molar Refractivity: 40.0512 cm^3
• Polarizability: 14.791608 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C

Safety Information

• Storage Warning: Irritant