methyl 3-(4-formyl-2-nitrophenoxy)benzoate

• ChemBase ID: 40847
• Molecular Formular: C15H11NO6
• Molecular Mass: 301.25094
• Monoisotopic Mass: 301.05863708
• SMILES: c1c(ccc(c1[N+](=O)[O-])Oc1cc(ccc1)C(=O)OC)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C15H11NO6/c1-21-15(18)11-3-2-4-12(8-11)22-14-6-5-10(9-17)7-13(14)16(19)20/h2-9H,1H3
• InChIKey: DRKPDPYIKLBLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-formyl-2-nitrophenoxy)benzoate
• IUPAC Traditional name: methyl 3-(4-formyl-2-nitrophenoxy)benzoate
• Synonyms: methyl 3-(4-formyl-2-nitrophenoxy)benzenecarboxylate; Methyl 3-(4-formyl-2-nitrophenoxy)-benzenecarboxylate

Database IDs

• MDL Number: MFCD03425737
• PubChem SID: 162045610
• PubChem CID: 2763676

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: 28.91353 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 113 °C; 112-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%