methyl 2-(4-methoxyphenyl)-5-nitrobenzoate

• ChemBase ID: 43678
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: c1(ccc(cc1)OC)c1c(cc(cc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1C(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO5/c1-20-12-6-3-10(4-7-12)13-8-5-11(16(18)19)9-14(13)15(17)21-2/h3-9H,1-2H3
• InChIKey: QZCVARJOWOPXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methoxyphenyl)-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-(4-methoxyphenyl)-5-nitrobenzoate
• Synonyms: Methyl 4'-methoxy-4-nitro[1,1'-biphenyl]-2-carboxylate

Database IDs

• CAS Number: 937601-71-3
• MDL Number: MFCD08689709
• PubChem SID: 162048441
• PubChem CID: 18526142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.406261
• LogD (pH = 7.4): 3.406261
• Log P: 3.406261
• Molar Refractivity: 77.0074 cm^3
• Polarizability: 30.073902 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%