2-iodo-1-methyl-1H-imidazole

• ChemBase ID: 64325
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: c1(n(ccn1)C)I
• Canonical SMILES: Cn1ccnc1I
• InChI: InChI=1S/C4H5IN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
• InChIKey: BKRACZNEJSCZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-iodo-1-methylimidazole
• Synonyms: 2-Iodo-1-methyl-1H-imidazole; 2-Iodo-1-methylimidazole; 2-碘-1-甲基咪唑

Database IDs

• CAS Number: 37067-95-1
• MDL Number: MFCD00661606
• PubChem SID: 162030064
• PubChem CID: 335835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0655764
• LogD (pH = 7.4): 1.1288935
• Log P: 1.1297765
• Molar Refractivity: 36.1399 cm^3
• Polarizability: 14.397564 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82°C

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%