methyl 2-(4-nitrophenoxy)benzoate

• ChemBase ID: 41206
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: c1(C(=O)OC)c(Oc2ccc(cc2)[N+](=O)[O-])cccc1
• Canonical SMILES: COC(=O)c1ccccc1Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO5/c1-19-14(16)12-4-2-3-5-13(12)20-11-8-6-10(7-9-11)15(17)18/h2-9H,1H3
• InChIKey: PVVIPSBIFWHOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 212189-50-9
• MDL Number: MFCD04117807
• PubChem SID: 162045969
• PubChem CID: 2763845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.416994
• LogD (pH = 7.4): 3.416994
• Log P: 3.416994
• Molar Refractivity: 71.6488 cm^3
• Polarizability: 26.978163 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 77 °C; 74-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%