2-(2-nitroethenyl)furan

• ChemBase ID: 88854
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: o1cccc1/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccco1
• InChI: InChI=1S/C6H5NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H
• InChIKey: WVUICGOYGDHVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitroethenyl)furan; 2-[(E)-2-nitroethenyl]furan
• IUPAC Traditional name: 2-(B-nitrovinyl)furan
• Synonyms: 1-(Fur-2-yl)-2-nitroethene 98%; 1-(2-Furyl)-2-nitroethylene; 2-(2-Nitrovinyl)furan; 2-(2-nitrovinyl)furan; 2-(2-nitroethenyl)furan; 1-(2-糠酰)-2-硝基乙烯; 2-(2-硝基乙烯基)呋喃

Database IDs

• CAS Number: 699-18-3
• MDL Number: MFCD00030600
• Beilstein Number: 119552
• PubChem SID: 162075752; 24871569
• PubChem CID: 687331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1968946
• LogD (pH = 7.4): 1.1968946
• Log P: 1.1968946
• Molar Refractivity: 33.435 cm^3
• Polarizability: 12.692373 Å^3
• Polar Surface Area: 56.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75 °C(lit.); 72-75°C; 73 - 75°C; 74°C
• Hydrophobicity(logP): 1.395

Safety Information

• Storage Warning: Irritant
• RTECS: LU3325000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5NO3

DETAILS

Sigma Aldrich - 478717

Packaging
5 g in glass bottle