(2E)-3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid

• ChemBase ID: 42803
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: [N+](=O)(c1cc2cc(oc2cc1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO5/c13-11(14)4-2-9-6-7-5-8(12(15)16)1-3-10(7)17-9/h1-6H,(H,13,14)/b4-2+
• InChIKey: JMNMWGHQIABWLM-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
• Synonyms: (E)-3-(5-Nitro-1-benzofuran-2-yl)-2-propenoic acid

Database IDs

• MDL Number: MFCD11840959
• PubChem SID: 162047566
• PubChem CID: 40148009

CALCULATED PROPERTIES

• Acid pKa: 3.0638957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24881026
• LogD (pH = 7.4): -1.3113027
• Log P: 2.155195
• Molar Refractivity: 59.1032 cm^3
• Polarizability: 22.486185 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294 °C; 292-294°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%