ethyl 2-(3-nitrophenyl)benzoate

• ChemBase ID: 796207
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1cc(c(cc1)c1cc(ccc1)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO4/c1-2-20-15(17)14-9-4-3-8-13(14)11-6-5-7-12(10-11)16(18)19/h3-10H,2H2,1H3
• InChIKey: AEKYLFINJHWICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-nitrophenyl)benzoate
• IUPAC Traditional name: ethyl 2-(3-nitrophenyl)benzoate
• Synonyms: ethyl 3'-nitrobiphenyl-2-carboxylate

Database IDs

• CAS Number: 1195761-05-7

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: 29.3917 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%