(2E)-1-(4-nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 295284
• Molecular Formular: C13H9NO3S
• Molecular Mass: 259.28046
• Monoisotopic Mass: 259.03031415
• SMILES: c1cc(sc1)/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1cccs1
• InChI: InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+
• InChIKey: QZLINQZBUKTXIZ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-Nitrophenyl)-3-(2-thienyl)-2-propen-1-one; 1-(4-硝基苯基)-3-(2-噻吩基)-2-丙烯-1-酮 98%

Database IDs

• CAS Number: 6028-92-8
• MDL Number: MFCD00022531
• PubChem SID: 180680815
• PubChem CID: 5377530

CALCULATED PROPERTIES

• Acid pKa: 15.127129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7431908
• LogD (pH = 7.4): 3.7431908
• Log P: 3.7431908
• Molar Refractivity: 70.0874 cm^3
• Polarizability: 25.86639 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%