1-[5-(2-nitrophenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 247455
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: [N+](=O)(c1c(c2sc(cc2)C(=O)C)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H9NO3S/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3
• InChIKey: LOTZHTNRBWCOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-nitrophenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone
• Synonyms: 1-[5-(2-nitrophenyl)thien-2-yl]ethanone

Database IDs

• MDL Number: MFCD06655431
• PubChem SID: 164303365
• PubChem CID: 2560595

CALCULATED PROPERTIES

• Acid pKa: 14.899304
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0276904
• LogD (pH = 7.4): 3.0276904
• Log P: 3.0276904
• Molar Refractivity: 65.5957 cm^3
• Polarizability: 25.556993 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.212

Product Information

• Purity: 95%