1-(4-nitrophenyl)-1H-imidazole

• ChemBase ID: 8918
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(ccnc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H
• InChIKey: PUCOOPJLAXJKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H-imidazole
• IUPAC Traditional name: 1-(4-nitrophenyl)imidazole
• Synonyms: 1-(4-Nitrophenyl)imidazole; 1-(4-Nitrophenyl)-1H-imidazole; 1-(4-Nitrophenyl)-1H-imidazole; 1-(4-硝基苯基)-1H-咪唑

Database IDs

• CAS Number: 2301-25-9
• MDL Number: MFCD00060491
• PubChem SID: 24868120; 160972225
• PubChem CID: 123155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2010641
• LogD (pH = 7.4): 1.6438483
• Log P: 1.6763945
• Molar Refractivity: 60.3269 cm^3
• Polarizability: 19.280989 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-203 °C(lit.); 200-202°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: NI7962000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H7N3O2