(2E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid

• ChemBase ID: 250332
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: c1([N+](=O)[O-])oc(cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+
• InChIKey: LWOWNIPZHGWKNR-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
• Synonyms: 3-(5-nitro-2-furyl)acrylic acid

Database IDs

• CAS Number: 6281-23-8
• MDL Number: MFCD00143078
• PubChem SID: 164306242
• PubChem CID: 702695

CALCULATED PROPERTIES

• Acid pKa: 2.4565916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6954716
• LogD (pH = 7.4): -2.2874358
• Log P: 1.2256081
• Molar Refractivity: 42.0288 cm^3
• Polarizability: 15.187792 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%