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

• ChemBase ID: 41208
• Molecular Formular: C15H11NO6
• Molecular Mass: 301.25094
• Monoisotopic Mass: 301.05863708
• SMILES: c1(c(Oc2c(C(=O)OC)cccc2)ccc(c1)C=O)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccccc1Oc1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C15H11NO6/c1-21-15(18)11-4-2-3-5-13(11)22-14-7-6-10(9-17)8-12(14)16(19)20/h2-9H,1H3
• InChIKey: HZHQYQOTHWXLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117808
• PubChem SID: 162045971
• PubChem CID: 2763846

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: 28.915678 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 75 °C; 70-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%