methyl 3-(4-nitrophenyl)benzoate

• ChemBase ID: 292122
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: O=C(c1cc(c2ccc([N+](=O)[O-])cc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c1-19-14(16)12-4-2-3-11(9-12)10-5-7-13(8-6-10)15(17)18/h2-9H,1H3
• InChIKey: GKHTYTPKNDUBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107558-26-9
• PubChem SID: 180677653
• PubChem CID: 56776783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5639324
• LogD (pH = 7.4): 3.5639324
• Log P: 3.5639324
• Molar Refractivity: 69.54 cm^3
• Polarizability: 27.545973 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%