ethyl 4-(4-nitrophenyl)benzoate

• ChemBase ID: 290225
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: O=C(c1ccc(c2ccc([N+](=O)[O-])cc2)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO4/c1-2-20-15(17)13-5-3-11(4-6-13)12-7-9-14(10-8-12)16(18)19/h3-10H,2H2,1H3
• InChIKey: OVKHMXKMNWEQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-nitrophenyl)benzoate
• IUPAC Traditional name: ethyl 4-(4-nitrophenyl)benzoate
• Synonyms: Ethyl 4'-nitro-[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 6242-99-5
• PubChem SID: 180675756
• PubChem CID: 11391605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9207404
• LogD (pH = 7.4): 3.9207404
• Log P: 3.9207404
• Molar Refractivity: 74.2886 cm^3
• Polarizability: 29.388168 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%