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

• ChemBase ID: 56059
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: c1(c(ncn1C)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ncn(c1Cl)C
• InChI: InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3
• InChIKey: OSJUNMSWBBOTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 5-chloro-1-methyl-4-nitroimidazole
• Synonyms: 5-Chloro-1-methyl-4-nitro-1H-imidazole; 5-Chloro-1-methyl-4-nitroimidazole; 5-Chloro-1-methyl-4-nitro-1H-imidazole; 1-Methyl-4-nitro-5-chloroimidazole; NSC 7852; 5-Chloro-1-methyl-4-nitroimidazole; 5-氯-1-甲基-4-硝基咪唑

Database IDs

• CAS Number: 4897-25-0
• EC Number: 225-521-2
• MDL Number: MFCD00233664
• PubChem SID: 162060822; 24862766
• PubChem CID: 21010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9319489
• LogD (pH = 7.4): 0.9319489
• Log P: 0.9319489
• Molar Refractivity: 35.3494 cm^3
• Polarizability: 12.978122 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Ethyl Acetate; Methanol,
• Apperance: White Solid
• Melting Point: 144-145°C; 148-150 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: NI4397100
• 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4ClN3O2

DETAILS

Sigma Aldrich - 367532

Packaging
5 g in glass bottle