ethyl 5-nitrofuran-2-carboxylate

• ChemBase ID: 295972
• Molecular Formular: C7H7NO5
• Molecular Mass: 185.13418
• Monoisotopic Mass: 185.03242233
• SMILES: CCOC(=O)c1ccc(o1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)C(=O)OCC
• InChI: InChI=1S/C7H7NO5/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
• InChIKey: JMNXLAQKIHVFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitrofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-nitrofuran-2-carboxylate
• Synonyms: 5-Nitro-2-furoic acid ethyl ester; Ethyl 5-nitro-2-furoate; 5-硝基-2-糠乙酯

Database IDs

• CAS Number: 943-37-3
• EC Number: 213-400-7
• MDL Number: MFCD00092566
• PubChem SID: 180681503
• PubChem CID: 70341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4230525
• LogD (pH = 7.4): 1.4230525
• Log P: 1.4230525
• Molar Refractivity: 40.7966 cm^3
• Polarizability: 15.5858555 Å^3
• Polar Surface Area: 82.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C

Safety Information

• RTECS: LV2012500
• TSCA Listed: 否

Product Information

• Purity: 97%