5-(2-nitrophenyl)furan-2-carbonitrile

• ChemBase ID: 135796
• Molecular Formular: C11H6N2O3
• Molecular Mass: 214.17694
• Monoisotopic Mass: 214.03784206
• SMILES: c1ccc(c(c1)c1ccc(o1)C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(o1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H6N2O3/c12-7-8-5-6-11(16-8)9-3-1-2-4-10(9)13(14)15/h1-6H
• InChIKey: CMKOTLZKPXMTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-nitrophenyl)furan-2-carbonitrile
• IUPAC Traditional name: 5-(2-nitrophenyl)furan-2-carbonitrile
• Synonyms: 5-(2-Nitrophenyl)-2-furonitrile; 5-(2-硝基苯基)-2-糠腈

Database IDs

• CAS Number: 57666-58-7
• MDL Number: MFCD02127674
• PubChem SID: 162230068; 24883067
• PubChem CID: 738520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3967993
• LogD (pH = 7.4): 2.3967993
• Log P: 2.3967993
• Molar Refractivity: 56.5089 cm^3
• Polarizability: 21.854998 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H6N2O3