ethyl 5-nitro-1-benzofuran-2-carboxylate

• ChemBase ID: 43098
• Molecular Formular: C11H9NO5
• Molecular Mass: 235.19286
• Monoisotopic Mass: 235.04807239
• SMILES: c1(ccc2c(c1)cc(o2)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
• InChIKey: ATHBGWVHAWGMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-1-benzofuran-2-carboxylate
• Synonyms: 5-Nitrobenzofuran-2-carboxylic acid ethyl ester; Ethyl 5-nitrobenzofuran-2-carboxylate; Ethyl 5-nitrobenzo[b]furan-2-carboxylate; Ethyl 5-nitro-1-benzofuran-2-carboxylate; Ethyl 5-nitrobenzofuran-2-carboxylate; 5-硝基苯并呋喃-2-甲酸乙酯; 5-硝基苯并呋喃-2-羧酸乙酯

Database IDs

• CAS Number: 69404-00-8; 69604-00-8
• MDL Number: MFCD00275272
• PubChem SID: 162047861; 24885448
• PubChem CID: 1382954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3526394
• LogD (pH = 7.4): 2.3526394
• Log P: 2.3526394
• Molar Refractivity: 57.871 cm^3
• Polarizability: 22.892708 Å^3
• Polar Surface Area: 82.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C; 152-156 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H9NO5

DETAILS

Sigma Aldrich - 678716

Packaging
5 g in glass bottle