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

• ChemBase ID: 41145
• Molecular Formular: C16H13NO7
• Molecular Mass: 331.27692
• Monoisotopic Mass: 331.06920176
• SMILES: c1c(ccc(c1[N+](=O)[O-])Oc1ccc(cc1OC)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)Oc1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C16H13NO7/c1-22-15-8-11(16(19)23-2)4-6-14(15)24-13-5-3-10(9-18)7-12(13)17(20)21/h3-9H,1-2H3
• InChIKey: PVGHJIMJEWHLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-formyl-2-nitrophenoxy)-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-(4-formyl-2-nitrophenoxy)-3-methoxybenzoate
• Synonyms: Methyl 4-(4-formyl-2-nitrophenoxy)-3-methoxybenzenecarboxylate

Database IDs

• MDL Number: MFCD03425757
• PubChem SID: 162045908
• PubChem CID: 2763822

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9718251
• LogD (pH = 7.4): 2.9718251
• Log P: 2.9718251
• Molar Refractivity: 84.696 cm^3
• Polarizability: 31.46625 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 118 °C; 117-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%