1-{4-[(4-nitrophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 295413
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: CC(=O)c1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO4/c1-11(17)13-4-8-15(9-5-13)20-10-12-2-6-14(7-3-12)16(18)19/h2-9H,10H2,1H3
• InChIKey: GUBOWULDVFKCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-nitrophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-nitrophenyl)methoxy]phenyl}ethanone
• Synonyms: 4'-(4-Nitrobenzyloxy)acetophenone; 4'-(4-硝基苯氧基)苯乙酮

Database IDs

• CAS Number: 205748-03-4
• MDL Number: MFCD00075690
• Beilstein Number: 8321694
• PubChem SID: 180680944
• PubChem CID: 2801340

CALCULATED PROPERTIES

• Acid pKa: 16.271011
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0376794
• LogD (pH = 7.4): 3.0376794
• Log P: 3.0376794
• Molar Refractivity: 73.8571 cm^3
• Polarizability: 28.03651 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%