methyl 4-(2-formylphenoxy)-3-nitrobenzoate

• ChemBase ID: 43281
• Molecular Formular: C15H11NO6
• Molecular Mass: 301.25094
• Monoisotopic Mass: 301.05863708
• SMILES: c1(c(cccc1)Oc1ccc(cc1[N+](=O)[O-])C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1ccccc1C=O
• InChI: InChI=1S/C15H11NO6/c1-21-15(18)10-6-7-14(12(8-10)16(19)20)22-13-5-3-2-4-11(13)9-17/h2-9H,1H3
• InChIKey: FNRLYNOJRFASRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-formylphenoxy)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(2-formylphenoxy)-3-nitrobenzoate
• Synonyms: Methyl 4-(2-formylphenoxy)-3-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD10758070
• PubChem SID: 162048044
• PubChem CID: 12797772

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: 28.915579 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%