methyl 2-(benzyloxy)-5-methoxy-3-nitrobenzoate

• ChemBase ID: 51356
• Molecular Formular: C16H15NO6
• Molecular Mass: 317.2934
• Monoisotopic Mass: 317.08993721
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)OC)OCc1ccccc1
• Canonical SMILES: COc1cc([N+](=O)[O-])c(c(c1)C(=O)OC)OCc1ccccc1
• InChI: InChI=1S/C16H15NO6/c1-21-12-8-13(16(18)22-2)15(14(9-12)17(19)20)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
• InChIKey: DZZQDBQMZRBQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(benzyloxy)-5-methoxy-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-(benzyloxy)-5-methoxy-3-nitrobenzoate
• Synonyms: Methyl 2-(benzyloxy)-5-methoxy-3-nitrobenzenecarboxylate; 4-(Benzyloxy)-5-(methoxycarbonyl)-3-nitroanisole; Methyl 2-(benzyloxy)-5-methoxy-3-nitrobenzoate 95+%

Database IDs

• CAS Number: 63603-10-1
• MDL Number: MFCD16140356
• PubChem SID: 162056119
• PubChem CID: 49757532

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3258376
• LogD (pH = 7.4): 3.3258376
• Log P: 3.3258376
• Molar Refractivity: 82.947 cm^3
• Polarizability: 31.299969 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

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

Product Information

• Purity: >95%