methyl 3-(3-nitrophenyl)benzoate

• ChemBase ID: 292121
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: O=C(c1cc(c2cccc([N+](=O)[O-])c2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c1-19-14(16)12-6-2-4-10(8-12)11-5-3-7-13(9-11)15(17)18/h2-9H,1H3
• InChIKey: DCWSOKNZNVBULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149506-24-1
• PubChem SID: 180677652
• PubChem CID: 11708671

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: 27.545345 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%