5-methyl-4-nitro-1H-imidazole

• ChemBase ID: 147464
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: Cc1c(nc[nH]1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nc[nH]c1C
• InChI: InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)
• InChIKey: WSYOWIMKNNMEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitro-1H-imidazole; 4-methyl-5-nitro-1H-imidazole
• IUPAC Traditional name: 4-methyl-5-nitro-3H-imidazole; 4-methyl-5-nitro-1H-imidazole
• Synonyms: 5-Methyl-4-nitroimidazole; 4-methyl-5-nitroimidazole; 4-甲基-5-硝基咪唑

Database IDs

• CAS Number: 14003-66-8
• EC Number: 237-809-5
• MDL Number: MFCD00091864
• PubChem SID: 24870918; 162241652
• PubChem CID: 26385

CALCULATED PROPERTIES

• Acid pKa: 9.285016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0152032655
• LogD (pH = 7.4): 0.0103724925
• Log P: 0.01542116
• Molar Refractivity: 29.1781 cm^3
• Polarizability: 10.926939 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 °C(lit.)

Safety Information

• RTECS: NI7562000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C4H5N3O2

DETAILS

Sigma Aldrich - 473596

Packaging
5 g in glass bottle