1-[4-(benzyloxy)-3-nitrophenyl]ethan-1-one

• ChemBase ID: 161830
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1cccc(c1)COc1ccc(cc1[N+](=O)[O-])C(=O)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCc1ccccc1)C(=O)C
• InChI: InChI=1S/C15H13NO4/c1-11(17)13-7-8-15(14(9-13)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: OWKGFSOHSDMRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-3-nitrophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-3-nitrophenyl]ethanone
• Synonyms: 1-(4-Benzyloxy-3-nitrophenyl)ethanone; 1-[3-Nitro-4-(phenylmethoxy)phenyl]ethanone; 4'-Benzyloxy-3'-nitroacetophenone

Database IDs

• CAS Number: 14347-05-8
• PubChem SID: 162255965
• PubChem CID: 11265720

CALCULATED PROPERTIES

• Acid pKa: 15.916761
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0376794
• LogD (pH = 7.4): 3.0376794
• Log P: 3.0376794
• Molar Refractivity: 74.8613 cm^3
• Polarizability: 28.040697 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO; Ethyl Acetate
• Apperance: Yellow Solid