methyl 2-(3-formylphenoxy)-5-nitrobenzoate

• ChemBase ID: 42204
• Molecular Formular: C15H11NO6
• Molecular Mass: 301.25094
• Monoisotopic Mass: 301.05863708
• SMILES: c1(cc(ccc1Oc1cc(C=O)ccc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccc(cc1C(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C15H11NO6/c1-21-15(18)13-8-11(16(19)20)5-6-14(13)22-12-4-2-3-10(7-12)9-17/h2-9H,1H3
• InChIKey: GSVTUFDGMNVPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-formylphenoxy)-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-(3-formylphenoxy)-5-nitrobenzoate
• Synonyms: Methyl 2-(3-formylphenoxy)-5-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD03844856
• PubChem SID: 162046967
• PubChem CID: 2764316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1294966
• LogD (pH = 7.4): 3.1294966
• Log P: 3.1294966
• Molar Refractivity: 78.2328 cm^3
• Polarizability: 28.913147 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%