ethyl 4-(3-nitrophenyl)benzoate

• ChemBase ID: 292135
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: O=C(c1ccc(c2cccc([N+](=O)[O-])c2)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO4/c1-2-20-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)19/h3-10H,2H2,1H3
• InChIKey: WCZWAMAIMGEQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-nitrophenyl)benzoate
• IUPAC Traditional name: ethyl 4-(3-nitrophenyl)benzoate
• Synonyms: Ethyl 3'-nitro-[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 108620-55-9
• PubChem SID: 180677666
• PubChem CID: 15320193

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: 29.387531 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%