1-[4-(4-nitrophenoxy)phenyl]ethan-1-one

• ChemBase ID: 81376
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: [N+](=O)(c1ccc(cc1)Oc1ccc(cc1)C(=O)C)[O-]
• Canonical SMILES: CC(=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c1-10(16)11-2-6-13(7-3-11)19-14-8-4-12(5-9-14)15(17)18/h2-9H,1H3
• InChIKey: IRWXEFXORSDYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-nitrophenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-nitrophenoxy)phenyl]ethanone
• Synonyms: 4'-(4-Nitrophenoxy)acetophenone; 4-Acetyl-4'-nitrodiphenyl ether; 1-[4-(4-nitrophenoxy)phenyl]ethan-1-one; 4-乙酰-4-硝基联苯醚

Database IDs

• CAS Number: 75919-92-5
• EC Number: 000-000-0
• MDL Number: MFCD00052956
• Beilstein Number: 2135124
• PubChem SID: 162068495
• PubChem CID: 238604

CALCULATED PROPERTIES

• Acid pKa: 16.206272
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9711647
• LogD (pH = 7.4): 2.9711647
• Log P: 2.9711647
• Molar Refractivity: 69.0221 cm^3
• Polarizability: 26.260168 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%