ethyl 2-methyl-5-(3-nitrophenyl)furan-3-carboxylate

• ChemBase ID: 86346
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: [N+](=O)(c1cccc(c1)c1cc(c(o1)C)C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)c1cc(oc1C)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13NO5/c1-3-19-14(16)12-8-13(20-9(12)2)10-5-4-6-11(7-10)15(17)18/h4-8H,3H2,1-2H3
• InChIKey: JAHZJSHMYFDWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-(3-nitrophenyl)furan-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-(3-nitrophenyl)furan-3-carboxylate
• Synonyms: Ethyl 2-methyl-5-(3-nitrophenyl)furan-3-carboxylate; Ethyl 2-methyl-5-(3-nitrophenyl)-3-furoate

Database IDs

• CAS Number: 175276-71-8
• MDL Number: MFCD00277691
• PubChem SID: 162073462
• PubChem CID: 2742185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1805482
• LogD (pH = 7.4): 3.1805482
• Log P: 3.1805482
• Molar Refractivity: 72.8334 cm^3
• Polarizability: 28.056679 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%