2-nitro-1-(oxiran-2-ylmethyl)-1H-imidazole

• ChemBase ID: 144559
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1cn(c(n1)[N+](=O)[O-])CC1CO1
• Canonical SMILES: [O-][N+](=O)c1nccn1CC1CO1
• InChI: InChI=1S/C6H7N3O3/c10-9(11)6-7-1-2-8(6)3-5-4-12-5/h1-2,5H,3-4H2
• InChIKey: SYFMSLVOHQZYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-(oxiran-2-ylmethyl)-1H-imidazole
• IUPAC Traditional name: 2-nitro-1-(oxiran-2-ylmethyl)imidazole
• Synonyms: 1-(Oxiranylmethyl)-2-nitro-1H-imidazole; 1-Oxiranylmethyl-2-nitroimidazole; 2-Nitro-1-(oxiranylmethyl)-1H-imidazole; 1-(2,3-Epoxypropyl)-2-nitroimidazole

Database IDs

• CAS Number: 13551-90-1
• MDL Number: MFCD20527194
• PubChem SID: 162238771
• PubChem CID: 334973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54395264
• LogD (pH = 7.4): 0.54395264
• Log P: 0.54395264
• Molar Refractivity: 39.4522 cm^3
• Polarizability: 14.620393 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7N3O3

DETAILS

Sigma Aldrich - 740624

Packaging
250 mg in glass bottle