5-(2-nitrophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71784
• Molecular Formular: C12H9NO6
• Molecular Mass: 263.20296
• Monoisotopic Mass: 263.04298701
• SMILES: o1c(ccc1C(=O)O)COc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9NO6/c14-12(15)11-6-5-8(19-11)7-18-10-4-2-1-3-9(10)13(16)17/h1-6H,7H2,(H,14,15)
• InChIKey: YHAVDXJFCAOEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-nitrophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-nitrophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(2-Nitrophenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD02090863
• PubChem SID: 162037169
• PubChem CID: 580712

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24129862
• LogD (pH = 7.4): -1.3417692
• Log P: 2.1178625
• Molar Refractivity: 63.9831 cm^3
• Polarizability: 23.678038 Å^3
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT